3-ethyl-1-(3-methylhept-1-en-4-yl)-1-(4-methylhexyl)cyclobutane

C21H40 — CID 123978721

IUPAC3-ethyl-1-(3-methylhept-1-en-4-yl)-1-(4-methylhexyl)cyclobutane
SMILESC=CC(C)C(CCC)C1(CCCC(C)CC)CC(CC)C1
InChIInChI=1S/C21H40/c1-7-12-20(18(6)9-3)21(15-19(10-4)16-21)14-11-13-17(5)8-2/h9,17-20H,3,7-8,10-16H2,1-2,4-6H3
InChIKeyVZVIGPCCZVIKOX-UHFFFAOYSA-N
MW292.55 g/mol
LogP7.25
Rot. Bonds11

About 3-ethyl-1-(3-methylhept-1-en-4-yl)-1-(4-methylhexyl)cyclobutane

3-ethyl-1-(3-methylhept-1-en-4-yl)-1-(4-methylhexyl)cyclobutane (PubChem CID 123978721) has the molecular formula C21H40 and a molecular weight of 292.55 g/mol. Its IUPAC name is 3-ethyl-1-(3-methylhept-1-en-4-yl)-1-(4-methylhexyl)cyclobutane.

Molecular Properties

Compound Name3-ethyl-1-(3-methylhept-1-en-4-yl)-1-(4-methylhexyl)cyclobutane
PubChem CID123978721
Molecular FormulaC21H40
Molecular Weight292.55 g/mol
Exact Mass292.31
IUPAC Name3-ethyl-1-(3-methylhept-1-en-4-yl)-1-(4-methylhexyl)cyclobutane
SMILESC=CC(C)C(CCC)C1(CCCC(C)CC)CC(CC)C1
InChIInChI=1S/C21H40/c1-7-12-20(18(6)9-3)21(15-19(10-4)16-21)14-11-13-17(5)8-2/h9,17-20H,3,7-8,10-16H2,1-2,4-6H3
InChIKeyVZVIGPCCZVIKOX-UHFFFAOYSA-N
XLogP7.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.55
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-diethylcyclohexane;hexane;3-methylheptane
CID 164992405
3-ethyl-1-methyl-1-pentan-2-ylcyclobutane
CID 123384644
(3R,7R)-3,7-dimethylnonane
CID 42626759
2-(2,4-dimethylhex-5-en-3-yl)-1,3-dimethyl-1-(3-methylpentyl)cyclopropane
CID 123521762
4-ethyl-3-methyldodec-1-ene
CID 145405438
3-methylheptane;nickel
CID 158967838
1-methyl-2-(5-methylheptan-2-yl)-1-pentylcyclopropane
CID 123964295
(Z)-but-2-ene;3-methylheptane
CID 155572467
3-methylheptane;2-methylpentane
CID 165405793
14-methylhexadec-1-ene
CID 86185732
11-methyltridec-1-ene
CID 528465
1-ethyl-2-(11-methyltridecan-6-yl)cyclopropane
CID 123705938

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-methylhept-1-en-4-yl)-1-(4-methylhexyl)cyclobutane?
The IUPAC name of 3-ethyl-1-(3-methylhept-1-en-4-yl)-1-(4-methylhexyl)cyclobutane (CID 123978721) is 3-ethyl-1-(3-methylhept-1-en-4-yl)-1-(4-methylhexyl)cyclobutane.
What is the SMILES notation for 3-ethyl-1-(3-methylhept-1-en-4-yl)-1-(4-methylhexyl)cyclobutane?
The canonical SMILES for 3-ethyl-1-(3-methylhept-1-en-4-yl)-1-(4-methylhexyl)cyclobutane is C=CC(C)C(CCC)C1(CCCC(C)CC)CC(CC)C1.
What is the InChIKey of 3-ethyl-1-(3-methylhept-1-en-4-yl)-1-(4-methylhexyl)cyclobutane?
The InChIKey is VZVIGPCCZVIKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40/c1-7-12-20(18(6)9-3)21(15-19(10-4)16-21)14-11-13-17(5)8-2/h9,17-20H,3,7-8,10-16H2,1-2,4-6H3.
What are the key properties of 3-ethyl-1-(3-methylhept-1-en-4-yl)-1-(4-methylhexyl)cyclobutane?
3-ethyl-1-(3-methylhept-1-en-4-yl)-1-(4-methylhexyl)cyclobutane has a molecular weight of 292.55 g/mol, XLogP of 7.25, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-methylhept-1-en-4-yl)-1-(4-methylhexyl)cyclobutane is sourced from PubChem (CID 123978721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).