3-ethyl-3,3a,7-trimethyl-7-(4-methylhexan-3-yl)-2,4,5,6,8,9,10,10a-octahydro-1H-cyclopenta[9]annulene

C24H46 — CID 123177893

IUPAC3-ethyl-3,3a,7-trimethyl-7-(4-methylhexan-3-yl)-2,4,5,6,8,9,10,10a-octahydro-1H-cyclopenta[9]annulene
SMILESCCC(C)C(CC)C1(C)CCCC2CCC(C)(CC)C2(C)CCC1
InChIInChI=1S/C24H46/c1-8-19(4)21(9-2)22(5)15-11-13-20-14-18-23(6,10-3)24(20,7)17-12-16-22/h19-21H,8-18H2,1-7H3
InChIKeyNPFQVGFKCHIIPF-UHFFFAOYSA-N
MW334.63 g/mol
LogP8.25
Rot. Bonds5

About 3-ethyl-3,3a,7-trimethyl-7-(4-methylhexan-3-yl)-2,4,5,6,8,9,10,10a-octahydro-1H-cyclopenta[9]annulene

3-ethyl-3,3a,7-trimethyl-7-(4-methylhexan-3-yl)-2,4,5,6,8,9,10,10a-octahydro-1H-cyclopenta[9]annulene (PubChem CID 123177893) has the molecular formula C24H46 and a molecular weight of 334.63 g/mol. Its IUPAC name is 3-ethyl-3,3a,7-trimethyl-7-(4-methylhexan-3-yl)-2,4,5,6,8,9,10,10a-octahydro-1H-cyclopenta[9]annulene.

Molecular Properties

Compound Name3-ethyl-3,3a,7-trimethyl-7-(4-methylhexan-3-yl)-2,4,5,6,8,9,10,10a-octahydro-1H-cyclopenta[9]annulene
PubChem CID123177893
Molecular FormulaC24H46
Molecular Weight334.63 g/mol
Exact Mass334.36
IUPAC Name3-ethyl-3,3a,7-trimethyl-7-(4-methylhexan-3-yl)-2,4,5,6,8,9,10,10a-octahydro-1H-cyclopenta[9]annulene
SMILESCCC(C)C(CC)C1(C)CCCC2CCC(C)(CC)C2(C)CCC1
InChIInChI=1S/C24H46/c1-8-19(4)21(9-2)22(5)15-11-13-20-14-18-23(6,10-3)24(20,7)17-12-16-22/h19-21H,8-18H2,1-7H3
InChIKeyNPFQVGFKCHIIPF-UHFFFAOYSA-N
XLogP8.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.63
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-ethyl-3,3a,7-trimethyl-7-(4-methylhexan-3-yl)-2,4,5,6,8,9,10,10a-octahydro-1H-cyclopenta[9]annulene with MolForge

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Related Compounds

2-ethyl-1,2-dimethylbicyclo[2.2.0]hexane
CID 123379170
1-(3,4-dimethylhexan-2-yl)-1-methylcyclobutane
CID 123463743
1-butan-2-yl-1-methylcyclobutane;ethane
CID 167444741
1,2,3-trimethyl-1-(4-methylhexan-3-yl)cyclopropane
CID 91550737
N,2-dimethyl-1-(1-methylcyclopentyl)butan-1-amine
CID 105017597
1-ethyl-1-(2-methylpentan-3-yl)cyclobutane
CID 170720683
1-ethyl-1,2-dimethyl-2-propan-2-ylcyclohexane
CID 166077246
[2-methyl-1-(1-methylcyclohexyl)butyl]hydrazine
CID 106831313
1,1-diethyl-2-(2-methylpentan-3-yl)cyclopentane
CID 123728511
1-N'-methyl-2-(1-methylcyclopropyl)butane-1,1-diamine
CID 123612215
(5S)-1-methylbicyclo[3.2.0]heptane
CID 142053045
N-[(1-cyclopropylcyclobutyl)methyl]-2-ethylbutan-1-amine
CID 115757341

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3,3a,7-trimethyl-7-(4-methylhexan-3-yl)-2,4,5,6,8,9,10,10a-octahydro-1H-cyclopenta[9]annulene?
The IUPAC name of 3-ethyl-3,3a,7-trimethyl-7-(4-methylhexan-3-yl)-2,4,5,6,8,9,10,10a-octahydro-1H-cyclopenta[9]annulene (CID 123177893) is 3-ethyl-3,3a,7-trimethyl-7-(4-methylhexan-3-yl)-2,4,5,6,8,9,10,10a-octahydro-1H-cyclopenta[9]annulene.
What is the SMILES notation for 3-ethyl-3,3a,7-trimethyl-7-(4-methylhexan-3-yl)-2,4,5,6,8,9,10,10a-octahydro-1H-cyclopenta[9]annulene?
The canonical SMILES for 3-ethyl-3,3a,7-trimethyl-7-(4-methylhexan-3-yl)-2,4,5,6,8,9,10,10a-octahydro-1H-cyclopenta[9]annulene is CCC(C)C(CC)C1(C)CCCC2CCC(C)(CC)C2(C)CCC1.
What is the InChIKey of 3-ethyl-3,3a,7-trimethyl-7-(4-methylhexan-3-yl)-2,4,5,6,8,9,10,10a-octahydro-1H-cyclopenta[9]annulene?
The InChIKey is NPFQVGFKCHIIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46/c1-8-19(4)21(9-2)22(5)15-11-13-20-14-18-23(6,10-3)24(20,7)17-12-16-22/h19-21H,8-18H2,1-7H3.
What are the key properties of 3-ethyl-3,3a,7-trimethyl-7-(4-methylhexan-3-yl)-2,4,5,6,8,9,10,10a-octahydro-1H-cyclopenta[9]annulene?
3-ethyl-3,3a,7-trimethyl-7-(4-methylhexan-3-yl)-2,4,5,6,8,9,10,10a-octahydro-1H-cyclopenta[9]annulene has a molecular weight of 334.63 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,3a,7-trimethyl-7-(4-methylhexan-3-yl)-2,4,5,6,8,9,10,10a-octahydro-1H-cyclopenta[9]annulene is sourced from PubChem (CID 123177893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).