1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene

C27H44O — CID 173390578

IUPAC1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene
SMILESCCCCCCCOc1ccc(C/C=C/C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C27H44O/c1-3-5-7-8-10-23-28-27-21-19-26(20-22-27)14-11-13-25-17-15-24(16-18-25)12-9-6-4-2/h11,13,19-22,24-25H,3-10,12,14-18,23H2,1-2H3/b13-11+
InChIKeyAYTNQXAVRZOHHH-ACCUITESSA-N
MW384.65 g/mol
LogP8.52
Rot. Bonds14

About 1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene

1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene (PubChem CID 173390578) has the molecular formula C27H44O and a molecular weight of 384.65 g/mol. Its IUPAC name is 1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene.

Molecular Properties

Compound Name1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene
PubChem CID173390578
Molecular FormulaC27H44O
Molecular Weight384.65 g/mol
Exact Mass384.34
IUPAC Name1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene
SMILESCCCCCCCOc1ccc(C/C=C/C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C27H44O/c1-3-5-7-8-10-23-28-27-21-19-26(20-22-27)14-11-13-25-17-15-24(16-18-25)12-9-6-4-2/h11,13,19-22,24-25H,3-10,12,14-18,23H2,1-2H3/b13-11+
InChIKeyAYTNQXAVRZOHHH-ACCUITESSA-N
XLogP8.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786797
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate
CID 67946240
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084
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-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile
CID 67863615
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene?
The IUPAC name of 1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene (CID 173390578) is 1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene.
What is the SMILES notation for 1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene?
The canonical SMILES for 1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene is CCCCCCCOc1ccc(C/C=C/C2CCC(CCCCC)CC2)cc1.
What is the InChIKey of 1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene?
The InChIKey is AYTNQXAVRZOHHH-ACCUITESSA-N. The full InChI is InChI=1S/C27H44O/c1-3-5-7-8-10-23-28-27-21-19-26(20-22-27)14-11-13-25-17-15-24(16-18-25)12-9-6-4-2/h11,13,19-22,24-25H,3-10,12,14-18,23H2,1-2H3/b13-11+.
What are the key properties of 1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene?
1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene has a molecular weight of 384.65 g/mol, XLogP of 8.52, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene is sourced from PubChem (CID 173390578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).