2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid

C34H46O5 — CID 158622052

IUPAC2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid
SMILESC=CCCCCC1CCC(OC(=O)c2ccc(-c3cc(OCCCCCCCC)ccc3C(=O)O)cc2)CC1
InChIInChI=1S/C34H46O5/c1-3-5-7-9-10-12-24-38-30-22-23-31(33(35)36)32(25-30)27-16-18-28(19-17-27)34(37)39-29-20-14-26(15-21-29)13-11-8-6-4-2/h4,16-19,22-23,25-26,29H,2-3,5-15,20-21,24H2,1H3,(H,35,36)
InChIKeyHYCVUHBSSGVHMH-UHFFFAOYSA-N
MW534.74 g/mol
LogP9.25
Rot. Bonds17

About 2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid

2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid (PubChem CID 158622052) has the molecular formula C34H46O5 and a molecular weight of 534.74 g/mol. Its IUPAC name is 2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid.

Molecular Properties

Compound Name2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid
PubChem CID158622052
Molecular FormulaC34H46O5
Molecular Weight534.74 g/mol
Exact Mass534.33
IUPAC Name2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid
SMILESC=CCCCCC1CCC(OC(=O)c2ccc(-c3cc(OCCCCCCCC)ccc3C(=O)O)cc2)CC1
InChIInChI=1S/C34H46O5/c1-3-5-7-9-10-12-24-38-30-22-23-31(33(35)36)32(25-30)27-16-18-28(19-17-27)34(37)39-29-20-14-26(15-21-29)13-11-8-6-4-2/h4,16-19,22-23,25-26,29H,2-3,5-15,20-21,24H2,1H3,(H,35,36)
InChIKeyHYCVUHBSSGVHMH-UHFFFAOYSA-N
XLogP9.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate
CID 54370149
4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172717464
4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172861784
2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid
CID 172812929
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate
CID 54220807
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
[4-(4-pentylcyclohexyl)phenyl] 2-hex-5-enoxy-4-octoxybenzoate
CID 177459709
2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid
CID 67915078

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid?
The IUPAC name of 2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid (CID 158622052) is 2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid.
What is the SMILES notation for 2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid?
The canonical SMILES for 2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid is C=CCCCCC1CCC(OC(=O)c2ccc(-c3cc(OCCCCCCCC)ccc3C(=O)O)cc2)CC1.
What is the InChIKey of 2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid?
The InChIKey is HYCVUHBSSGVHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O5/c1-3-5-7-9-10-12-24-38-30-22-23-31(33(35)36)32(25-30)27-16-18-28(19-17-27)34(37)39-29-20-14-26(15-21-29)13-11-8-6-4-2/h4,16-19,22-23,25-26,29H,2-3,5-15,20-21,24H2,1H3,(H,35,36).
What are the key properties of 2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid?
2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid has a molecular weight of 534.74 g/mol, XLogP of 9.25, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid is sourced from PubChem (CID 158622052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).