1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane

C23H42O — CID 67805707

IUPAC1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane
SMILESCC/C=C/CCC1CCC(C2CCC(OCCCCC)CC2)CC1
InChIInChI=1S/C23H42O/c1-3-5-7-8-10-20-11-13-21(14-12-20)22-15-17-23(18-16-22)24-19-9-6-4-2/h5,7,20-23H,3-4,6,8-19H2,1-2H3/b7-5+
InChIKeyMSBKIIMWJAXRMF-FNORWQNLSA-N
MW334.59 g/mol
LogP7.30
Rot. Bonds10

About 1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane

1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane (PubChem CID 67805707) has the molecular formula C23H42O and a molecular weight of 334.59 g/mol. Its IUPAC name is 1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane
PubChem CID67805707
Molecular FormulaC23H42O
Molecular Weight334.59 g/mol
Exact Mass334.32
IUPAC Name1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane
SMILESCC/C=C/CCC1CCC(C2CCC(OCCCCC)CC2)CC1
InChIInChI=1S/C23H42O/c1-3-5-7-8-10-20-11-13-21(14-12-20)22-15-17-23(18-16-22)24-19-9-6-4-2/h5,7,20-23H,3-4,6,8-19H2,1-2H3/b7-5+
InChIKeyMSBKIIMWJAXRMF-FNORWQNLSA-N
XLogP7.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.59
LogP ≤ 57.30
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-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane
CID 19380422
1-hexoxy-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]cyclohexane
CID 67806291
1-ethyl-4-(4-octoxycyclohexyl)cyclohexane
CID 18605379
1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane
CID 19380357
1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane
CID 19739113
1-but-3-enoxy-4-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]cyclohexane
CID 67863833
1-ethyl-4-hexoxycyclohexane
CID 142019346
1-[(E)-hex-3-enyl]-4-[4-(propoxymethyl)cyclohexyl]cyclohexane
CID 67898628
1-pentyl-4-[3-(4-pentylcyclohexyl)oxypropyl]cyclohexane
CID 19738835
1-hexoxy-4-[2-(4-pent-1-enylcyclohexyl)ethyl]cyclohexane
CID 57274061
1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane
CID 59498876
heptoxycyclopropane
CID 54099544

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane?
The IUPAC name of 1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane (CID 67805707) is 1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane.
What is the SMILES notation for 1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane?
The canonical SMILES for 1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane is CC/C=C/CCC1CCC(C2CCC(OCCCCC)CC2)CC1.
What is the InChIKey of 1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane?
The InChIKey is MSBKIIMWJAXRMF-FNORWQNLSA-N. The full InChI is InChI=1S/C23H42O/c1-3-5-7-8-10-20-11-13-21(14-12-20)22-15-17-23(18-16-22)24-19-9-6-4-2/h5,7,20-23H,3-4,6,8-19H2,1-2H3/b7-5+.
What are the key properties of 1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane?
1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane has a molecular weight of 334.59 g/mol, XLogP of 7.30, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane is sourced from PubChem (CID 67805707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).