[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate

C34H46O5 — CID 54220807

IUPAC[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate
SMILESC=CCCCCC1CCC(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)cc2)CC1
InChIInChI=1S/C34H46O5/c1-3-5-7-9-10-12-26-37-30-20-18-29(19-21-30)34(36)39-32-24-22-31(23-25-32)38-33(35)28-16-14-27(15-17-28)13-11-8-6-4-2/h4,18-25,27-28H,2-3,5-17,26H2,1H3
InChIKeyQCLOSAHOAAEZKO-UHFFFAOYSA-N
MW534.74 g/mol
LogP9.10
Rot. Bonds17

About [4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate

[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate (PubChem CID 54220807) has the molecular formula C34H46O5 and a molecular weight of 534.74 g/mol. Its IUPAC name is [4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate
PubChem CID54220807
Molecular FormulaC34H46O5
Molecular Weight534.74 g/mol
Exact Mass534.33
IUPAC Name[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate
SMILESC=CCCCCC1CCC(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)cc2)CC1
InChIInChI=1S/C34H46O5/c1-3-5-7-9-10-12-26-37-30-20-18-29(19-21-30)34(36)39-32-24-22-31(23-25-32)38-33(35)28-16-14-27(15-17-28)13-11-8-6-4-2/h4,18-25,27-28H,2-3,5-17,26H2,1H3
InChIKeyQCLOSAHOAAEZKO-UHFFFAOYSA-N
XLogP9.10
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 ≤ 59.10
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-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate
CID 54370149
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate
CID 162775643
(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775598
[4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate
CID 54142855
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate
CID 67884714
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405
4-O-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[8-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775589
(4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 135128347

Frequently Asked Questions

What is the IUPAC name of [4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate?
The IUPAC name of [4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate (CID 54220807) is [4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate?
The canonical SMILES for [4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate is C=CCCCCC1CCC(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)cc2)CC1.
What is the InChIKey of [4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate?
The InChIKey is QCLOSAHOAAEZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O5/c1-3-5-7-9-10-12-26-37-30-20-18-29(19-21-30)34(36)39-32-24-22-31(23-25-32)38-33(35)28-16-14-27(15-17-28)13-11-8-6-4-2/h4,18-25,27-28H,2-3,5-17,26H2,1H3.
What are the key properties of [4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate?
[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate has a molecular weight of 534.74 g/mol, XLogP of 9.10, 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-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate is sourced from PubChem (CID 54220807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).