4-(4-ethylcyclohexyl)cyclohexane-1-carbonyl chloride;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate;4-prop-2-enoyloxybutyl 4-hydroxy-3-methoxybenzoate

C60H85ClO14 — CID 159463425

IUPAC4-(4-ethylcyclohexyl)cyclohexane-1-carbonyl chloride;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate;4-prop-2-enoyloxybutyl 4-hydroxy-3-methoxybenzoate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(O)c(OC)c1.C=CC(=O)OCCCCOC(=O)c1ccc(OC(=O)C2CCC(C3CCC(CC)CC3)CC2)c(OC)c1.CCC1CCC(C2CCC(C(=O)Cl)CC2)CC1
InChIInChI=1S/C30H42O7.C15H25ClO.C15H18O6/c1-4-21-8-10-22(11-9-21)23-12-14-24(15-13-23)30(33)37-26-17-16-25(20-27(26)34-3)29(32)36-19-7-6-18-35-28(31)5-2;1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17;1-3-14(17)20-8-4-5-9-21-15(18)11-6-7-12(16)13(10-11)19-2/h5,16-17,20-24H,2,4,6-15,18-19H2,1,3H3;11-14H,2-10H2,1H3;3,6-7,10,16H,1,4-5,8-9H2,2H3
InChIKeyLUWKZGZBMPBIGL-UHFFFAOYSA-N
MW1065.78 g/mol
LogP13.13
Rot. Bonds23

About 4-(4-ethylcyclohexyl)cyclohexane-1-carbonyl chloride;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate;4-prop-2-enoyloxybutyl 4-hydroxy-3-methoxybenzoate

4-(4-ethylcyclohexyl)cyclohexane-1-carbonyl chloride;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate;4-prop-2-enoyloxybutyl 4-hydroxy-3-methoxybenzoate (PubChem CID 159463425) has the molecular formula C60H85ClO14 and a molecular weight of 1065.78 g/mol. Its IUPAC name is 4-(4-ethylcyclohexyl)cyclohexane-1-carbonyl chloride;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate;4-prop-2-enoyloxybutyl 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name4-(4-ethylcyclohexyl)cyclohexane-1-carbonyl chloride;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate;4-prop-2-enoyloxybutyl 4-hydroxy-3-methoxybenzoate
PubChem CID159463425
Molecular FormulaC60H85ClO14
Molecular Weight1065.78 g/mol
Exact Mass1064.56
IUPAC Name4-(4-ethylcyclohexyl)cyclohexane-1-carbonyl chloride;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate;4-prop-2-enoyloxybutyl 4-hydroxy-3-methoxybenzoate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(O)c(OC)c1.C=CC(=O)OCCCCOC(=O)c1ccc(OC(=O)C2CCC(C3CCC(CC)CC3)CC2)c(OC)c1.CCC1CCC(C2CCC(C(=O)Cl)CC2)CC1
InChIInChI=1S/C30H42O7.C15H25ClO.C15H18O6/c1-4-21-8-10-22(11-9-21)23-12-14-24(15-13-23)30(33)37-26-17-16-25(20-27(26)34-3)29(32)36-19-7-6-18-35-28(31)5-2;1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17;1-3-14(17)20-8-4-5-9-21-15(18)11-6-7-12(16)13(10-11)19-2/h5,16-17,20-24H,2,4,6-15,18-19H2,1,3H3;11-14H,2-10H2,1H3;3,6-7,10,16H,1,4-5,8-9H2,2H3
InChIKeyLUWKZGZBMPBIGL-UHFFFAOYSA-N
XLogP13.13
TPSA187.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.78
LogP ≤ 513.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate
CID 146233877
2-prop-2-enoyloxyethyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate
CID 122664110
4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methylbenzoate
CID 118410284
1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate
CID 164932631
4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate
CID 122664126
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529953
4-O-[3-methoxy-4-[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 142301433
[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate
CID 162697574
bis(4-O-[2-methoxycarbonyl-4-[4-[2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate);4-O-[3-methoxycarbonyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxycarbonyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[2-(2-prop-2-enoyloxyethoxy)ethyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate;4-O-[3-(4-prop-2-enoyloxybutoxycarbonyl)-4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 159245185
ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308850
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylcyclohexyl)cyclohexane-1-carbonyl chloride;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate;4-prop-2-enoyloxybutyl 4-hydroxy-3-methoxybenzoate?
The IUPAC name of 4-(4-ethylcyclohexyl)cyclohexane-1-carbonyl chloride;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate;4-prop-2-enoyloxybutyl 4-hydroxy-3-methoxybenzoate (CID 159463425) is 4-(4-ethylcyclohexyl)cyclohexane-1-carbonyl chloride;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate;4-prop-2-enoyloxybutyl 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for 4-(4-ethylcyclohexyl)cyclohexane-1-carbonyl chloride;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate;4-prop-2-enoyloxybutyl 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for 4-(4-ethylcyclohexyl)cyclohexane-1-carbonyl chloride;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate;4-prop-2-enoyloxybutyl 4-hydroxy-3-methoxybenzoate is C=CC(=O)OCCCCOC(=O)c1ccc(O)c(OC)c1.C=CC(=O)OCCCCOC(=O)c1ccc(OC(=O)C2CCC(C3CCC(CC)CC3)CC2)c(OC)c1.CCC1CCC(C2CCC(C(=O)Cl)CC2)CC1.
What is the InChIKey of 4-(4-ethylcyclohexyl)cyclohexane-1-carbonyl chloride;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate;4-prop-2-enoyloxybutyl 4-hydroxy-3-methoxybenzoate?
The InChIKey is LUWKZGZBMPBIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O7.C15H25ClO.C15H18O6/c1-4-21-8-10-22(11-9-21)23-12-14-24(15-13-23)30(33)37-26-17-16-25(20-27(26)34-3)29(32)36-19-7-6-18-35-28(31)5-2;1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17;1-3-14(17)20-8-4-5-9-21-15(18)11-6-7-12(16)13(10-11)19-2/h5,16-17,20-24H,2,4,6-15,18-19H2,1,3H3;11-14H,2-10H2,1H3;3,6-7,10,16H,1,4-5,8-9H2,2H3.
What are the key properties of 4-(4-ethylcyclohexyl)cyclohexane-1-carbonyl chloride;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate;4-prop-2-enoyloxybutyl 4-hydroxy-3-methoxybenzoate?
4-(4-ethylcyclohexyl)cyclohexane-1-carbonyl chloride;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate;4-prop-2-enoyloxybutyl 4-hydroxy-3-methoxybenzoate has a molecular weight of 1065.78 g/mol, XLogP of 13.13, 23 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylcyclohexyl)cyclohexane-1-carbonyl chloride;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate;4-prop-2-enoyloxybutyl 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 159463425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).