ethane;(E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol;2,2,3-trimethyl-5-(3-methylcyclohexyl)bicyclo[2.2.1]heptane

C35H66O — CID 143299511

IUPACethane;(E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol;2,2,3-trimethyl-5-(3-methylcyclohexyl)bicyclo[2.2.1]heptane
SMILESCC.CC.CC/C(=C\CC1CC=C(C)C1(C)C)CO.CC1CCCC(C2CC3CC2C(C)C3(C)C)C1
InChIInChI=1S/C17H30.C14H24O.2C2H6/c1-11-6-5-7-13(8-11)16-10-14-9-15(16)12(2)17(14,3)4;1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4;2*1-2/h11-16H,5-10H2,1-4H3;6-7,13,15H,5,8-10H2,1-4H3;2*1-2H3/b;12-7+;;
InChIKeyXIAGCSXQFRTZFJ-RBOZUKGWSA-N
MW502.91 g/mol
LogP10.88
Rot. Bonds5

About ethane;(E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol;2,2,3-trimethyl-5-(3-methylcyclohexyl)bicyclo[2.2.1]heptane

ethane;(E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol;2,2,3-trimethyl-5-(3-methylcyclohexyl)bicyclo[2.2.1]heptane (PubChem CID 143299511) has the molecular formula C35H66O and a molecular weight of 502.91 g/mol. Its IUPAC name is ethane;(E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol;2,2,3-trimethyl-5-(3-methylcyclohexyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Nameethane;(E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol;2,2,3-trimethyl-5-(3-methylcyclohexyl)bicyclo[2.2.1]heptane
PubChem CID143299511
Molecular FormulaC35H66O
Molecular Weight502.91 g/mol
Exact Mass502.51
IUPAC Nameethane;(E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol;2,2,3-trimethyl-5-(3-methylcyclohexyl)bicyclo[2.2.1]heptane
SMILESCC.CC.CC/C(=C\CC1CC=C(C)C1(C)C)CO.CC1CCCC(C2CC3CC2C(C)C3(C)C)C1
InChIInChI=1S/C17H30.C14H24O.2C2H6/c1-11-6-5-7-13(8-11)16-10-14-9-15(16)12(2)17(14,3)4;1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4;2*1-2/h11-16H,5-10H2,1-4H3;6-7,13,15H,5,8-10H2,1-4H3;2*1-2H3/b;12-7+;;
InChIKeyXIAGCSXQFRTZFJ-RBOZUKGWSA-N
XLogP10.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.91
LogP ≤ 510.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;(E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol;2,2,3-trimethyl-5-(3-methylcyclohexyl)bicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-[(E)-3-(methoxymethyl)pent-2-enyl]-1,5,5-trimethylcyclopentene
CID 71052060
trans-(1R,3R)-3-[(1R,2S,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 34174776
ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate
CID 54467735
4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-en-1-ol
CID 53426218
2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)penta-2,4-dien-1-ol
CID 155738190
(2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal
CID 87758998
1,5,5-trimethyl-4-propylcyclopentene
CID 90979763
4-[(1S,2R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 99133670
2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde;2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde;(1R,4S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane;(1S,4R,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
CID 157344386
4-methyl-1-(2,2,3-trimethylcyclopent-3-en-1-yl)hexan-2-ol
CID 68811577
1,5,5-trimethyl-4-(3-methylidenepentyl)cyclopentene
CID 57232854
2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol
CID 77391294

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol;2,2,3-trimethyl-5-(3-methylcyclohexyl)bicyclo[2.2.1]heptane?
The IUPAC name of ethane;(E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol;2,2,3-trimethyl-5-(3-methylcyclohexyl)bicyclo[2.2.1]heptane (CID 143299511) is ethane;(E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol;2,2,3-trimethyl-5-(3-methylcyclohexyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for ethane;(E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol;2,2,3-trimethyl-5-(3-methylcyclohexyl)bicyclo[2.2.1]heptane?
The canonical SMILES for ethane;(E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol;2,2,3-trimethyl-5-(3-methylcyclohexyl)bicyclo[2.2.1]heptane is CC.CC.CC/C(=C\CC1CC=C(C)C1(C)C)CO.CC1CCCC(C2CC3CC2C(C)C3(C)C)C1.
What is the InChIKey of ethane;(E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol;2,2,3-trimethyl-5-(3-methylcyclohexyl)bicyclo[2.2.1]heptane?
The InChIKey is XIAGCSXQFRTZFJ-RBOZUKGWSA-N. The full InChI is InChI=1S/C17H30.C14H24O.2C2H6/c1-11-6-5-7-13(8-11)16-10-14-9-15(16)12(2)17(14,3)4;1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4;2*1-2/h11-16H,5-10H2,1-4H3;6-7,13,15H,5,8-10H2,1-4H3;2*1-2H3/b;12-7+;;.
What are the key properties of ethane;(E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol;2,2,3-trimethyl-5-(3-methylcyclohexyl)bicyclo[2.2.1]heptane?
ethane;(E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol;2,2,3-trimethyl-5-(3-methylcyclohexyl)bicyclo[2.2.1]heptane has a molecular weight of 502.91 g/mol, XLogP of 10.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol;2,2,3-trimethyl-5-(3-methylcyclohexyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 143299511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).