4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid

C34H52O5 — CID 70389163

IUPAC4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)c(C2CCC(C3CCC(CCCCC)CC3)CC2)c1
InChIInChI=1S/C34H52O5/c1-4-5-8-11-26-12-14-27(15-13-26)28-16-18-29(19-17-28)32-24-30(20-21-31(32)33(35)36)38-22-9-6-7-10-23-39-34(37)25(2)3/h20-21,24,26-29H,2,4-19,22-23H2,1,3H3,(H,35,36)
InChIKeyJQUCIHSYDBBSOG-UHFFFAOYSA-N
MW540.79 g/mol
LogP9.10
Rot. Bonds16

About 4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid

4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid (PubChem CID 70389163) has the molecular formula C34H52O5 and a molecular weight of 540.79 g/mol. Its IUPAC name is 4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid.

Molecular Properties

Compound Name4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
PubChem CID70389163
Molecular FormulaC34H52O5
Molecular Weight540.79 g/mol
Exact Mass540.38
IUPAC Name4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)c(C2CCC(C3CCC(CCCCC)CC3)CC2)c1
InChIInChI=1S/C34H52O5/c1-4-5-8-11-26-12-14-27(15-13-26)28-16-18-29(19-17-28)32-24-30(20-21-31(32)33(35)36)38-22-9-6-7-10-23-39-34(37)25(2)3/h20-21,24,26-29H,2,4-19,22-23H2,1,3H3,(H,35,36)
InChIKeyJQUCIHSYDBBSOG-UHFFFAOYSA-N
XLogP9.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid with MolForge

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Related Compounds

4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
CID 67791494
2-[3-ethyl-4-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate;N-methylmethanamine
CID 142282043
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019591
4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172765540
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid
CID 172773419
4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate
CID 146668143
6-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]hexyl 2-methylprop-2-enoate
CID 59360200
2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene
CID 19008042
3-[2-(2-hydroxyethoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193424
4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172861784
4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid
CID 162775623
4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172717464

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid?
The IUPAC name of 4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid (CID 70389163) is 4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid.
What is the SMILES notation for 4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid?
The canonical SMILES for 4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)c(C2CCC(C3CCC(CCCCC)CC3)CC2)c1.
What is the InChIKey of 4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid?
The InChIKey is JQUCIHSYDBBSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O5/c1-4-5-8-11-26-12-14-27(15-13-26)28-16-18-29(19-17-28)32-24-30(20-21-31(32)33(35)36)38-22-9-6-7-10-23-39-34(37)25(2)3/h20-21,24,26-29H,2,4-19,22-23H2,1,3H3,(H,35,36).
What are the key properties of 4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid?
4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid has a molecular weight of 540.79 g/mol, XLogP of 9.10, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid is sourced from PubChem (CID 70389163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).