[2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate

C31H44O7 — CID 146233877

IUPAC[2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(OC(=O)C2CCCC(C3CCC(CC)CC3)CC2)c(OC)c1
InChIInChI=1S/C31H44O7/c1-4-22-11-13-24(14-12-22)23-9-8-10-25(16-15-23)31(34)38-27-18-17-26(21-28(27)35-3)30(33)37-20-7-6-19-36-29(32)5-2/h5,17-18,21-25H,2,4,6-16,19-20H2,1,3H3
InChIKeyPDZQCEMXKAHHNW-UHFFFAOYSA-N
MW528.69 g/mol
LogP6.68
Rot. Bonds12

About [2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate

[2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate (PubChem CID 146233877) has the molecular formula C31H44O7 and a molecular weight of 528.69 g/mol. Its IUPAC name is [2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate
PubChem CID146233877
Molecular FormulaC31H44O7
Molecular Weight528.69 g/mol
Exact Mass528.31
IUPAC Name[2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(OC(=O)C2CCCC(C3CCC(CC)CC3)CC2)c(OC)c1
InChIInChI=1S/C31H44O7/c1-4-22-11-13-24(14-12-22)23-9-8-10-25(16-15-23)31(34)38-27-18-17-26(21-28(27)35-3)30(33)37-20-7-6-19-36-29(32)5-2/h5,17-18,21-25H,2,4,6-16,19-20H2,1,3H3
InChIKeyPDZQCEMXKAHHNW-UHFFFAOYSA-N
XLogP6.68
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-prop-2-enoyloxyethyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate
CID 122664110
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
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-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
CID 141296791

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate?
The IUPAC name of [2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate (CID 146233877) is [2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate.
What is the SMILES notation for [2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate?
The canonical SMILES for [2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate is C=CC(=O)OCCCCOC(=O)c1ccc(OC(=O)C2CCCC(C3CCC(CC)CC3)CC2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate?
The InChIKey is PDZQCEMXKAHHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O7/c1-4-22-11-13-24(14-12-22)23-9-8-10-25(16-15-23)31(34)38-27-18-17-26(21-28(27)35-3)30(33)37-20-7-6-19-36-29(32)5-2/h5,17-18,21-25H,2,4,6-16,19-20H2,1,3H3.
What are the key properties of [2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate?
[2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate has a molecular weight of 528.69 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate is sourced from PubChem (CID 146233877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).