1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate

C30H42O7 — CID 164932631

IUPAC1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(C(=O)OC2CCC(C3CCC(CC)CC3)CC2)c(OC)c1
InChIInChI=1S/C30H42O7/c1-4-21-8-10-22(11-9-21)23-12-15-25(16-13-23)37-30(33)26-17-14-24(20-27(26)34-3)29(32)36-19-7-6-18-35-28(31)5-2/h5,14,17,20-23,25H,2,4,6-13,15-16,18-19H2,1,3H3
InChIKeyYGQMEBOSLGNYFI-UHFFFAOYSA-N
MW514.66 g/mol
LogP6.29
Rot. Bonds12

About 1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate

1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate (PubChem CID 164932631) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is 1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate
PubChem CID164932631
Molecular FormulaC30H42O7
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(C(=O)OC2CCC(C3CCC(CC)CC3)CC2)c(OC)c1
InChIInChI=1S/C30H42O7/c1-4-21-8-10-22(11-9-21)23-12-15-25(16-13-23)37-30(33)26-17-14-24(20-27(26)34-3)29(32)36-19-7-6-18-35-28(31)5-2/h5,14,17,20-23,25H,2,4,6-13,15-16,18-19H2,1,3H3
InChIKeyYGQMEBOSLGNYFI-UHFFFAOYSA-N
XLogP6.29
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate with MolForge

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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
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 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate
CID 122664126
tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate
CID 23018371
[4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 89417628
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
[(E)-8-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenoxy]oct-2-enyl] prop-2-enoate
CID 129146251
4-prop-2-enoyloxybutyl 3,4-diaminobenzoate
CID 141212702
4-prop-2-enoxybutyl 3,4-dimethoxybenzoate
CID 174261054
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate?
The IUPAC name of 1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate (CID 164932631) is 1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate is C=CC(=O)OCCCCOC(=O)c1ccc(C(=O)OC2CCC(C3CCC(CC)CC3)CC2)c(OC)c1.
What is the InChIKey of 1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate?
The InChIKey is YGQMEBOSLGNYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O7/c1-4-21-8-10-22(11-9-21)23-12-15-25(16-13-23)37-30(33)26-17-14-24(20-27(26)34-3)29(32)36-19-7-6-18-35-28(31)5-2/h5,14,17,20-23,25H,2,4,6-13,15-16,18-19H2,1,3H3.
What are the key properties of 1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate?
1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate has a molecular weight of 514.66 g/mol, XLogP of 6.29, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate is sourced from PubChem (CID 164932631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).