1-pentyl-2-(2-pentylcyclohexen-1-yl)oxycyclohexene

C22H38O — CID 21413591

IUPAC1-pentyl-2-(2-pentylcyclohexen-1-yl)oxycyclohexene
SMILESCCCCCC1=C(OC2=C(CCCCC)CCCC2)CCCC1
InChIInChI=1S/C22H38O/c1-3-5-7-13-19-15-9-11-17-21(19)23-22-18-12-10-16-20(22)14-8-6-4-2/h3-18H2,1-2H3
InChIKeyRQESYHFVZXCJEW-UHFFFAOYSA-N
MW318.55 g/mol
LogP7.82
Rot. Bonds10

About 1-pentyl-2-(2-pentylcyclohexen-1-yl)oxycyclohexene

1-pentyl-2-(2-pentylcyclohexen-1-yl)oxycyclohexene (PubChem CID 21413591) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is 1-pentyl-2-(2-pentylcyclohexen-1-yl)oxycyclohexene.

Molecular Properties

Compound Name1-pentyl-2-(2-pentylcyclohexen-1-yl)oxycyclohexene
PubChem CID21413591
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name1-pentyl-2-(2-pentylcyclohexen-1-yl)oxycyclohexene
SMILESCCCCCC1=C(OC2=C(CCCCC)CCCC2)CCCC1
InChIInChI=1S/C22H38O/c1-3-5-7-13-19-15-9-11-17-21(19)23-22-18-12-10-16-20(22)14-8-6-4-2/h3-18H2,1-2H3
InChIKeyRQESYHFVZXCJEW-UHFFFAOYSA-N
XLogP7.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 57.82
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-pentyl-2-(2-pentylcyclohexen-1-yl)oxycyclohexene?
The IUPAC name of 1-pentyl-2-(2-pentylcyclohexen-1-yl)oxycyclohexene (CID 21413591) is 1-pentyl-2-(2-pentylcyclohexen-1-yl)oxycyclohexene.
What is the SMILES notation for 1-pentyl-2-(2-pentylcyclohexen-1-yl)oxycyclohexene?
The canonical SMILES for 1-pentyl-2-(2-pentylcyclohexen-1-yl)oxycyclohexene is CCCCCC1=C(OC2=C(CCCCC)CCCC2)CCCC1.
What is the InChIKey of 1-pentyl-2-(2-pentylcyclohexen-1-yl)oxycyclohexene?
The InChIKey is RQESYHFVZXCJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O/c1-3-5-7-13-19-15-9-11-17-21(19)23-22-18-12-10-16-20(22)14-8-6-4-2/h3-18H2,1-2H3.
What are the key properties of 1-pentyl-2-(2-pentylcyclohexen-1-yl)oxycyclohexene?
1-pentyl-2-(2-pentylcyclohexen-1-yl)oxycyclohexene has a molecular weight of 318.55 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-2-(2-pentylcyclohexen-1-yl)oxycyclohexene is sourced from PubChem (CID 21413591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).