1-(3-methylbutyl)-3-(4,6,6-trimethyloctan-2-yl)cyclopentane

C21H42 — CID 123239240

IUPAC1-(3-methylbutyl)-3-(4,6,6-trimethyloctan-2-yl)cyclopentane
SMILESCCC(C)(C)CC(C)CC(C)C1CCC(CCC(C)C)C1
InChIInChI=1S/C21H42/c1-8-21(6,7)15-17(4)13-18(5)20-12-11-19(14-20)10-9-16(2)3/h16-20H,8-15H2,1-7H3
InChIKeyRKTVSRYNHJOPFO-UHFFFAOYSA-N
MW294.57 g/mol
LogP7.33
Rot. Bonds9

About 1-(3-methylbutyl)-3-(4,6,6-trimethyloctan-2-yl)cyclopentane

1-(3-methylbutyl)-3-(4,6,6-trimethyloctan-2-yl)cyclopentane (PubChem CID 123239240) has the molecular formula C21H42 and a molecular weight of 294.57 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-(4,6,6-trimethyloctan-2-yl)cyclopentane.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-(4,6,6-trimethyloctan-2-yl)cyclopentane
PubChem CID123239240
Molecular FormulaC21H42
Molecular Weight294.57 g/mol
Exact Mass294.33
IUPAC Name1-(3-methylbutyl)-3-(4,6,6-trimethyloctan-2-yl)cyclopentane
SMILESCCC(C)(C)CC(C)CC(C)C1CCC(CCC(C)C)C1
InChIInChI=1S/C21H42/c1-8-21(6,7)15-17(4)13-18(5)20-12-11-19(14-20)10-9-16(2)3/h16-20H,8-15H2,1-7H3
InChIKeyRKTVSRYNHJOPFO-UHFFFAOYSA-N
XLogP7.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.57
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-ethyl-3-(5-methylhexan-2-yl)cyclopentane
CID 123613674
1-butan-2-yl-3-propylcyclopentane
CID 123336585
1-(6-methylheptan-2-yl)-4-(3-methylpentyl)cyclohexane
CID 102305069
(1S)-1-methyl-3-(3-methylbutyl)cyclopentane
CID 148998562
3,3,5,7-tetramethyldecane
CID 57491663
3,3,5,7-tetramethylnonane
CID 57490983
1-ethyl-4-(3-methylbutyl)cycloheptane
CID 123171853
3-[3-(2-hydroxyethyl)cyclopentyl]butan-1-ol
CID 67877346
3-methylpentylcyclopropane
CID 56979389
2-ethyl-5-(3-methylbutyl)cyclohexan-1-ol
CID 145005052
3-methylbutylcyclobutane;3-methylbutylcycloheptane;3-methylbutylcyclohexane;3-methylbutylcyclopentane;3-methylbutylcyclopropane;2-methylpropylcyclobutane;2-methylpropylcycloheptane;2-methylpropylcyclohexane;2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159602512
ethane;(5R)-3,3,5-trimethyloctane
CID 143538899

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-(4,6,6-trimethyloctan-2-yl)cyclopentane?
The IUPAC name of 1-(3-methylbutyl)-3-(4,6,6-trimethyloctan-2-yl)cyclopentane (CID 123239240) is 1-(3-methylbutyl)-3-(4,6,6-trimethyloctan-2-yl)cyclopentane.
What is the SMILES notation for 1-(3-methylbutyl)-3-(4,6,6-trimethyloctan-2-yl)cyclopentane?
The canonical SMILES for 1-(3-methylbutyl)-3-(4,6,6-trimethyloctan-2-yl)cyclopentane is CCC(C)(C)CC(C)CC(C)C1CCC(CCC(C)C)C1.
What is the InChIKey of 1-(3-methylbutyl)-3-(4,6,6-trimethyloctan-2-yl)cyclopentane?
The InChIKey is RKTVSRYNHJOPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42/c1-8-21(6,7)15-17(4)13-18(5)20-12-11-19(14-20)10-9-16(2)3/h16-20H,8-15H2,1-7H3.
What are the key properties of 1-(3-methylbutyl)-3-(4,6,6-trimethyloctan-2-yl)cyclopentane?
1-(3-methylbutyl)-3-(4,6,6-trimethyloctan-2-yl)cyclopentane has a molecular weight of 294.57 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-(4,6,6-trimethyloctan-2-yl)cyclopentane is sourced from PubChem (CID 123239240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).