[4-(4-pentylcyclohexyl)phenyl] 2-hex-5-enoxy-4-octoxybenzoate

C38H56O4 — CID 177459709

IUPAC[4-(4-pentylcyclohexyl)phenyl] 2-hex-5-enoxy-4-octoxybenzoate
SMILESC=CCCCCOc1cc(OCCCCCCCC)ccc1C(=O)Oc1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C38H56O4/c1-4-7-10-12-13-16-28-40-35-26-27-36(37(30-35)41-29-15-11-8-5-2)38(39)42-34-24-22-33(23-25-34)32-20-18-31(19-21-32)17-14-9-6-3/h5,22-27,30-32H,2,4,6-21,28-29H2,1,3H3
InChIKeyXTDLVKAQSJKRLM-UHFFFAOYSA-N
MW576.86 g/mol
LogP11.23
Rot. Bonds21

About [4-(4-pentylcyclohexyl)phenyl] 2-hex-5-enoxy-4-octoxybenzoate

[4-(4-pentylcyclohexyl)phenyl] 2-hex-5-enoxy-4-octoxybenzoate (PubChem CID 177459709) has the molecular formula C38H56O4 and a molecular weight of 576.86 g/mol. Its IUPAC name is [4-(4-pentylcyclohexyl)phenyl] 2-hex-5-enoxy-4-octoxybenzoate.

Molecular Properties

Compound Name[4-(4-pentylcyclohexyl)phenyl] 2-hex-5-enoxy-4-octoxybenzoate
PubChem CID177459709
Molecular FormulaC38H56O4
Molecular Weight576.86 g/mol
Exact Mass576.42
IUPAC Name[4-(4-pentylcyclohexyl)phenyl] 2-hex-5-enoxy-4-octoxybenzoate
SMILESC=CCCCCOc1cc(OCCCCCCCC)ccc1C(=O)Oc1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C38H56O4/c1-4-7-10-12-13-16-28-40-35-26-27-36(37(30-35)41-29-15-11-8-5-2)38(39)42-34-24-22-33(23-25-34)32-20-18-31(19-21-32)17-14-9-6-3/h5,22-27,30-32H,2,4,6-21,28-29H2,1,3H3
InChIKeyXTDLVKAQSJKRLM-UHFFFAOYSA-N
XLogP11.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.86
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate
CID 54370149
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate
CID 54220807
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylcyclohexyl)phenyl] 2-hex-5-enoxy-4-octoxybenzoate?
The IUPAC name of [4-(4-pentylcyclohexyl)phenyl] 2-hex-5-enoxy-4-octoxybenzoate (CID 177459709) is [4-(4-pentylcyclohexyl)phenyl] 2-hex-5-enoxy-4-octoxybenzoate.
What is the SMILES notation for [4-(4-pentylcyclohexyl)phenyl] 2-hex-5-enoxy-4-octoxybenzoate?
The canonical SMILES for [4-(4-pentylcyclohexyl)phenyl] 2-hex-5-enoxy-4-octoxybenzoate is C=CCCCCOc1cc(OCCCCCCCC)ccc1C(=O)Oc1ccc(C2CCC(CCCCC)CC2)cc1.
What is the InChIKey of [4-(4-pentylcyclohexyl)phenyl] 2-hex-5-enoxy-4-octoxybenzoate?
The InChIKey is XTDLVKAQSJKRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56O4/c1-4-7-10-12-13-16-28-40-35-26-27-36(37(30-35)41-29-15-11-8-5-2)38(39)42-34-24-22-33(23-25-34)32-20-18-31(19-21-32)17-14-9-6-3/h5,22-27,30-32H,2,4,6-21,28-29H2,1,3H3.
What are the key properties of [4-(4-pentylcyclohexyl)phenyl] 2-hex-5-enoxy-4-octoxybenzoate?
[4-(4-pentylcyclohexyl)phenyl] 2-hex-5-enoxy-4-octoxybenzoate has a molecular weight of 576.86 g/mol, XLogP of 11.23, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentylcyclohexyl)phenyl] 2-hex-5-enoxy-4-octoxybenzoate is sourced from PubChem (CID 177459709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).