3-(3-ethyl-2,5,6-trimethylheptan-4-yl)-1,2-dimethylcyclobutene

C18H34 — CID 123159246

IUPAC3-(3-ethyl-2,5,6-trimethylheptan-4-yl)-1,2-dimethylcyclobutene
SMILESCCC(C(C)C)C(C1CC(C)=C1C)C(C)C(C)C
InChIInChI=1S/C18H34/c1-9-16(12(4)5)18(14(7)11(2)3)17-10-13(6)15(17)8/h11-12,14,16-18H,9-10H2,1-8H3
InChIKeySRIUZSIHWVKNOS-UHFFFAOYSA-N
MW250.47 g/mol
LogP5.93
Rot. Bonds6

About 3-(3-ethyl-2,5,6-trimethylheptan-4-yl)-1,2-dimethylcyclobutene

3-(3-ethyl-2,5,6-trimethylheptan-4-yl)-1,2-dimethylcyclobutene (PubChem CID 123159246) has the molecular formula C18H34 and a molecular weight of 250.47 g/mol. Its IUPAC name is 3-(3-ethyl-2,5,6-trimethylheptan-4-yl)-1,2-dimethylcyclobutene.

Molecular Properties

Compound Name3-(3-ethyl-2,5,6-trimethylheptan-4-yl)-1,2-dimethylcyclobutene
PubChem CID123159246
Molecular FormulaC18H34
Molecular Weight250.47 g/mol
Exact Mass250.27
IUPAC Name3-(3-ethyl-2,5,6-trimethylheptan-4-yl)-1,2-dimethylcyclobutene
SMILESCCC(C(C)C)C(C1CC(C)=C1C)C(C)C(C)C
InChIInChI=1S/C18H34/c1-9-16(12(4)5)18(14(7)11(2)3)17-10-13(6)15(17)8/h11-12,14,16-18H,9-10H2,1-8H3
InChIKeySRIUZSIHWVKNOS-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.47
LogP ≤ 55.93
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

3-ethyl-2,4-dimethylpentane;2,3,4-trimethylpentane
CID 158873092
5-butan-2-yl-1,2,3-trimethylcyclohexene
CID 58856701
(3R)-3-[(2S)-butan-2-yl]-1,2-dimethyl-5-methylidenecyclopentene
CID 170636169
3,6-diethyl-2,7-dimethyl-4,5-di(propan-2-yl)octane
CID 140704954
(4S)-3-ethyl-2,4-dimethylhexane
CID 59911226
1-(3-ethyl-4,5-dimethylhexan-2-yl)-3-methylcyclopropene
CID 123476959
1-(3-ethyl-4-methylpentan-2-yl)-4-methylcyclohexane
CID 123280607
4-ethyl-2,5-dimethylhexan-3-ol
CID 79298861
(4S)-2,3,4-trimethylhexane
CID 58359072
5-ethyl-2,3,4,6-tetramethylnonane
CID 90811278
4-ethyl-2,3,5,7-tetramethylnonane
CID 123258187
1-(3,4-diethyl-2,5-dimethylhexyl)-2-methylcyclopropane
CID 123891563

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-2,5,6-trimethylheptan-4-yl)-1,2-dimethylcyclobutene?
The IUPAC name of 3-(3-ethyl-2,5,6-trimethylheptan-4-yl)-1,2-dimethylcyclobutene (CID 123159246) is 3-(3-ethyl-2,5,6-trimethylheptan-4-yl)-1,2-dimethylcyclobutene.
What is the SMILES notation for 3-(3-ethyl-2,5,6-trimethylheptan-4-yl)-1,2-dimethylcyclobutene?
The canonical SMILES for 3-(3-ethyl-2,5,6-trimethylheptan-4-yl)-1,2-dimethylcyclobutene is CCC(C(C)C)C(C1CC(C)=C1C)C(C)C(C)C.
What is the InChIKey of 3-(3-ethyl-2,5,6-trimethylheptan-4-yl)-1,2-dimethylcyclobutene?
The InChIKey is SRIUZSIHWVKNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34/c1-9-16(12(4)5)18(14(7)11(2)3)17-10-13(6)15(17)8/h11-12,14,16-18H,9-10H2,1-8H3.
What are the key properties of 3-(3-ethyl-2,5,6-trimethylheptan-4-yl)-1,2-dimethylcyclobutene?
3-(3-ethyl-2,5,6-trimethylheptan-4-yl)-1,2-dimethylcyclobutene has a molecular weight of 250.47 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-2,5,6-trimethylheptan-4-yl)-1,2-dimethylcyclobutene is sourced from PubChem (CID 123159246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).