1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone

C26H34O — CID 70444403

IUPAC1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone
SMILESCCCCCCC1(c2ccc(-c3ccc(C(C)=O)cc3)cc2)CCCCC1
InChIInChI=1S/C26H34O/c1-3-4-5-7-18-26(19-8-6-9-20-26)25-16-14-24(15-17-25)23-12-10-22(11-13-23)21(2)27/h10-17H,3-9,18-20H2,1-2H3
InChIKeyJOJWUKGHGNHUQI-UHFFFAOYSA-N
MW362.56 g/mol
LogP7.73
Rot. Bonds8

About 1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone

1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone (PubChem CID 70444403) has the molecular formula C26H34O and a molecular weight of 362.56 g/mol. Its IUPAC name is 1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone
PubChem CID70444403
Molecular FormulaC26H34O
Molecular Weight362.56 g/mol
Exact Mass362.26
IUPAC Name1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone
SMILESCCCCCCC1(c2ccc(-c3ccc(C(C)=O)cc3)cc2)CCCCC1
InChIInChI=1S/C26H34O/c1-3-4-5-7-18-26(19-8-6-9-20-26)25-16-14-24(15-17-25)23-12-10-22(11-13-23)21(2)27/h10-17H,3-9,18-20H2,1-2H3
InChIKeyJOJWUKGHGNHUQI-UHFFFAOYSA-N
XLogP7.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone (CID 70444403) is 1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone is CCCCCCC1(c2ccc(-c3ccc(C(C)=O)cc3)cc2)CCCCC1.
What is the InChIKey of 1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone?
The InChIKey is JOJWUKGHGNHUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O/c1-3-4-5-7-18-26(19-8-6-9-20-26)25-16-14-24(15-17-25)23-12-10-22(11-13-23)21(2)27/h10-17H,3-9,18-20H2,1-2H3.
What are the key properties of 1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone?
1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone has a molecular weight of 362.56 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone is sourced from PubChem (CID 70444403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).