[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate

C34H46O5 — CID 54370149

IUPAC[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate
SMILESC=CCCCCC1CCC(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)cc2)CC1
InChIInChI=1S/C34H46O5/c1-3-5-7-9-10-12-26-37-30-22-16-28(17-23-30)33(35)39-32-24-18-29(19-25-32)34(36)38-31-20-14-27(15-21-31)13-11-8-6-4-2/h4,16-19,22-25,27,31H,2-3,5-15,20-21,26H2,1H3
InChIKeyUSPOMIDGHMGUDB-UHFFFAOYSA-N
MW534.74 g/mol
LogP9.11
Rot. Bonds17

About [4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate

[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate (PubChem CID 54370149) has the molecular formula C34H46O5 and a molecular weight of 534.74 g/mol. Its IUPAC name is [4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate
PubChem CID54370149
Molecular FormulaC34H46O5
Molecular Weight534.74 g/mol
Exact Mass534.33
IUPAC Name[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate
SMILESC=CCCCCC1CCC(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)cc2)CC1
InChIInChI=1S/C34H46O5/c1-3-5-7-9-10-12-26-37-30-22-16-28(17-23-30)33(35)39-32-24-18-29(19-25-32)34(36)38-31-20-14-27(15-21-31)13-11-8-6-4-2/h4,16-19,22-25,27,31H,2-3,5-15,20-21,26H2,1H3
InChIKeyUSPOMIDGHMGUDB-UHFFFAOYSA-N
XLogP9.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate
CID 54220807
[4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate
CID 54142855
(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
[4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
CID 70399192
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529
2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid
CID 158622052
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
[4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
CID 67912932
[4-[2-(4-hept-6-enylcyclohexyl)ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 54202486
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862

Frequently Asked Questions

What is the IUPAC name of [4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate?
The IUPAC name of [4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate (CID 54370149) is [4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate?
The canonical SMILES for [4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate is C=CCCCCC1CCC(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)cc2)CC1.
What is the InChIKey of [4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate?
The InChIKey is USPOMIDGHMGUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O5/c1-3-5-7-9-10-12-26-37-30-22-16-28(17-23-30)33(35)39-32-24-18-29(19-25-32)34(36)38-31-20-14-27(15-21-31)13-11-8-6-4-2/h4,16-19,22-25,27,31H,2-3,5-15,20-21,26H2,1H3.
What are the key properties of [4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate?
[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate has a molecular weight of 534.74 g/mol, XLogP of 9.11, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate is sourced from PubChem (CID 54370149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).