1-butyl-3-methyl-6-[(E)-oct-1-enyl]cycloundecane

C24H46 — CID 142942623

IUPAC1-butyl-3-methyl-6-[(E)-oct-1-enyl]cycloundecane
SMILESCCCCCC/C=C/C1CCCCCC(CCCC)CC(C)CC1
InChIInChI=1S/C24H46/c1-4-6-8-9-10-12-16-23-17-13-11-14-18-24(15-7-5-2)21-22(3)19-20-23/h12,16,22-24H,4-11,13-15,17-21H2,1-3H3/b16-12+
InChIKeyUSVVRDJQUXAHRD-FOWTUZBSSA-N
MW334.63 g/mol
LogP8.71
Rot. Bonds9

About 1-butyl-3-methyl-6-[(E)-oct-1-enyl]cycloundecane

1-butyl-3-methyl-6-[(E)-oct-1-enyl]cycloundecane (PubChem CID 142942623) has the molecular formula C24H46 and a molecular weight of 334.63 g/mol. Its IUPAC name is 1-butyl-3-methyl-6-[(E)-oct-1-enyl]cycloundecane.

Molecular Properties

Compound Name1-butyl-3-methyl-6-[(E)-oct-1-enyl]cycloundecane
PubChem CID142942623
Molecular FormulaC24H46
Molecular Weight334.63 g/mol
Exact Mass334.36
IUPAC Name1-butyl-3-methyl-6-[(E)-oct-1-enyl]cycloundecane
SMILESCCCCCC/C=C/C1CCCCCC(CCCC)CC(C)CC1
InChIInChI=1S/C24H46/c1-4-6-8-9-10-12-16-23-17-13-11-14-18-24(15-7-5-2)21-22(3)19-20-23/h12,16,22-24H,4-11,13-15,17-21H2,1-3H3/b16-12+
InChIKeyUSVVRDJQUXAHRD-FOWTUZBSSA-N
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.63
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

non-1-enylcyclopentane
CID 86065492
1-hexyl-3,9-dimethylcyclononadecane
CID 59972329
1-methyl-3-octadecylcyclohexane
CID 175465709
1-methyl-3-octylcyclohexane
CID 54298070
[(E)-hex-1-enyl]cyclopropane
CID 5352188
1-[(E)-non-1-enyl]-4-[(E)-pent-3-enyl]cyclohexane
CID 140650646
1-non-1-enyl-4-pent-3-enylcyclohexane
CID 123569351
1,3-dipentylcyclohexane;methane;1-methyl-3-nonylcyclohexane;molecular hydrogen
CID 158750937
butylcyclopentane;1-butyl-3-methylcyclopentane;carbanide;dichlorozirconium(2+)
CID 162291172
bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+)
CID 23232814
octylcyclotetradecane
CID 175261841
tetradecylcycloundecane
CID 169026040

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-6-[(E)-oct-1-enyl]cycloundecane?
The IUPAC name of 1-butyl-3-methyl-6-[(E)-oct-1-enyl]cycloundecane (CID 142942623) is 1-butyl-3-methyl-6-[(E)-oct-1-enyl]cycloundecane.
What is the SMILES notation for 1-butyl-3-methyl-6-[(E)-oct-1-enyl]cycloundecane?
The canonical SMILES for 1-butyl-3-methyl-6-[(E)-oct-1-enyl]cycloundecane is CCCCCC/C=C/C1CCCCCC(CCCC)CC(C)CC1.
What is the InChIKey of 1-butyl-3-methyl-6-[(E)-oct-1-enyl]cycloundecane?
The InChIKey is USVVRDJQUXAHRD-FOWTUZBSSA-N. The full InChI is InChI=1S/C24H46/c1-4-6-8-9-10-12-16-23-17-13-11-14-18-24(15-7-5-2)21-22(3)19-20-23/h12,16,22-24H,4-11,13-15,17-21H2,1-3H3/b16-12+.
What are the key properties of 1-butyl-3-methyl-6-[(E)-oct-1-enyl]cycloundecane?
1-butyl-3-methyl-6-[(E)-oct-1-enyl]cycloundecane has a molecular weight of 334.63 g/mol, XLogP of 8.71, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-6-[(E)-oct-1-enyl]cycloundecane is sourced from PubChem (CID 142942623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).