[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate

C35H50O4 — CID 67946240

IUPAC[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC/C=C/C3CCC(CCCCC)CC3)cc2)cc1
InChIInChI=1S/C35H50O4/c1-3-5-7-8-9-11-27-37-32-21-19-31(20-22-32)35(36)39-34-25-23-33(24-26-34)38-28-12-14-30-17-15-29(16-18-30)13-10-6-4-2/h12,14,19-26,29-30H,3-11,13,15-18,27-28H2,1-2H3/b14-12+
InChIKeyDWSQRAUHGKBQJO-WYMLVPIESA-N
MW534.78 g/mol
LogP9.97
Rot. Bonds18

About [4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate

[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate (PubChem CID 67946240) has the molecular formula C35H50O4 and a molecular weight of 534.78 g/mol. Its IUPAC name is [4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate
PubChem CID67946240
Molecular FormulaC35H50O4
Molecular Weight534.78 g/mol
Exact Mass534.37
IUPAC Name[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC/C=C/C3CCC(CCCCC)CC3)cc2)cc1
InChIInChI=1S/C35H50O4/c1-3-5-7-8-9-11-27-37-32-21-19-31(20-22-32)35(36)39-34-25-23-33(24-26-34)38-28-12-14-30-17-15-29(16-18-30)13-10-6-4-2/h12,14,19-26,29-30H,3-11,13,15-18,27-28H2,1-2H3/b14-12+
InChIKeyDWSQRAUHGKBQJO-WYMLVPIESA-N
XLogP9.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 59.97
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-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67945830
(4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67946216
[(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate
CID 54236220
(4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate
CID 67857338
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate
CID 54370149
[4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67912868
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
CID 57271529
1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
CID 67864376
[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate
CID 54220807
4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile
CID 67863615

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate?
The IUPAC name of [4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate (CID 67946240) is [4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC/C=C/C3CCC(CCCCC)CC3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate?
The InChIKey is DWSQRAUHGKBQJO-WYMLVPIESA-N. The full InChI is InChI=1S/C35H50O4/c1-3-5-7-8-9-11-27-37-32-21-19-31(20-22-32)35(36)39-34-25-23-33(24-26-34)38-28-12-14-30-17-15-29(16-18-30)13-10-6-4-2/h12,14,19-26,29-30H,3-11,13,15-18,27-28H2,1-2H3/b14-12+.
What are the key properties of [4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate?
[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate has a molecular weight of 534.78 g/mol, XLogP of 9.97, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate is sourced from PubChem (CID 67946240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).