1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane

C21H38O — CID 19380422

IUPAC1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane
SMILESC=CCCC1CCC(C2CCC(OCCCCC)CC2)CC1
InChIInChI=1S/C21H38O/c1-3-5-7-17-22-21-15-13-20(14-16-21)19-11-9-18(10-12-19)8-6-4-2/h4,18-21H,2-3,5-17H2,1H3
InChIKeyFJOKVEQHKKPEKA-UHFFFAOYSA-N
MW306.53 g/mol
LogP6.52
Rot. Bonds9

About 1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane

1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane (PubChem CID 19380422) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is 1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane
PubChem CID19380422
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane
SMILESC=CCCC1CCC(C2CCC(OCCCCC)CC2)CC1
InChIInChI=1S/C21H38O/c1-3-5-7-17-22-21-15-13-20(14-16-21)19-11-9-18(10-12-19)8-6-4-2/h4,18-21H,2-3,5-17H2,1H3
InChIKeyFJOKVEQHKKPEKA-UHFFFAOYSA-N
XLogP6.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.52
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-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane
CID 59498876
1-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]-4-(4-butylcyclohexyl)cyclohexane
CID 22886257
1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane
CID 67805707
1-ethyl-4-(4-octoxycyclohexyl)cyclohexane
CID 18605379
1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane
CID 19739113
1-hexoxy-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]cyclohexane
CID 67806291
1-but-3-enyl-4-(4-methoxycyclohexyl)cyclohexane
CID 19380394
1-pentyl-4-[3-(4-pentylcyclohexyl)oxypropyl]cyclohexane
CID 19738835
heptoxycyclopropane
CID 54099544
1-ethenyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]cyclohexane
CID 22886323
1-but-3-enyl-4-(4-ethylcyclohexyl)cyclohexane
CID 53487174
1-but-3-enyl-4-(4-methylcyclohexyl)cyclohexane
CID 20683482

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane?
The IUPAC name of 1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane (CID 19380422) is 1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane.
What is the SMILES notation for 1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane?
The canonical SMILES for 1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane is C=CCCC1CCC(C2CCC(OCCCCC)CC2)CC1.
What is the InChIKey of 1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane?
The InChIKey is FJOKVEQHKKPEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O/c1-3-5-7-17-22-21-15-13-20(14-16-21)19-11-9-18(10-12-19)8-6-4-2/h4,18-21H,2-3,5-17H2,1H3.
What are the key properties of 1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane?
1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane has a molecular weight of 306.53 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane is sourced from PubChem (CID 19380422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).