2-tert-butylcyclopenta-1,3-diene;(1S)-1-methyl-4-[(2S,5Z)-3-methylidene-1-(3-propan-2-ylcyclopentyl)nona-5,8-dien-2-yl]cycloheptane

C35H58 — CID 143683511

IUPAC2-tert-butylcyclopenta-1,3-diene;(1S)-1-methyl-4-[(2S,5Z)-3-methylidene-1-(3-propan-2-ylcyclopentyl)nona-5,8-dien-2-yl]cycloheptane
SMILESC=CC/C=C\CC(=C)[C@@H](CC1CCC(C(C)C)C1)C1CCC[C@H](C)CC1.CC(C)(C)C1=CCC=C1
InChIInChI=1S/C26H44.C9H14/c1-6-7-8-9-12-22(5)26(24-13-10-11-21(4)14-16-24)19-23-15-17-25(18-23)20(2)3;1-9(2,3)8-6-4-5-7-8/h6,8-9,20-21,23-26H,1,5,7,10-19H2,2-4H3;4,6-7H,5H2,1-3H3/b9-8-;/t21-,23?,24?,25?,26+;/m0./s1
InChIKeyZKAICTQYNKGGNU-GZEBTUTQSA-N
MW478.85 g/mol
LogP11.28
Rot. Bonds9

About 2-tert-butylcyclopenta-1,3-diene;(1S)-1-methyl-4-[(2S,5Z)-3-methylidene-1-(3-propan-2-ylcyclopentyl)nona-5,8-dien-2-yl]cycloheptane

2-tert-butylcyclopenta-1,3-diene;(1S)-1-methyl-4-[(2S,5Z)-3-methylidene-1-(3-propan-2-ylcyclopentyl)nona-5,8-dien-2-yl]cycloheptane (PubChem CID 143683511) has the molecular formula C35H58 and a molecular weight of 478.85 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;(1S)-1-methyl-4-[(2S,5Z)-3-methylidene-1-(3-propan-2-ylcyclopentyl)nona-5,8-dien-2-yl]cycloheptane.

Molecular Properties

Compound Name2-tert-butylcyclopenta-1,3-diene;(1S)-1-methyl-4-[(2S,5Z)-3-methylidene-1-(3-propan-2-ylcyclopentyl)nona-5,8-dien-2-yl]cycloheptane
PubChem CID143683511
Molecular FormulaC35H58
Molecular Weight478.85 g/mol
Exact Mass478.45
IUPAC Name2-tert-butylcyclopenta-1,3-diene;(1S)-1-methyl-4-[(2S,5Z)-3-methylidene-1-(3-propan-2-ylcyclopentyl)nona-5,8-dien-2-yl]cycloheptane
SMILESC=CC/C=C\CC(=C)[C@@H](CC1CCC(C(C)C)C1)C1CCC[C@H](C)CC1.CC(C)(C)C1=CCC=C1
InChIInChI=1S/C26H44.C9H14/c1-6-7-8-9-12-22(5)26(24-13-10-11-21(4)14-16-24)19-23-15-17-25(18-23)20(2)3;1-9(2,3)8-6-4-5-7-8/h6,8-9,20-21,23-26H,1,5,7,10-19H2,2-4H3;4,6-7H,5H2,1-3H3/b9-8-;/t21-,23?,24?,25?,26+;/m0./s1
InChIKeyZKAICTQYNKGGNU-GZEBTUTQSA-N
XLogP11.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.85
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-tert-butylcyclopenta-1,3-diene;(1S)-1-methyl-4-[(2S,5Z)-3-methylidene-1-(3-propan-2-ylcyclopentyl)nona-5,8-dien-2-yl]cycloheptane 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

cis-(1S,4R)-1-methyl-4-propan-2-ylcycloheptane
CID 58254317
cis-(1R,3S)-1-methyl-3-propan-2-ylcyclohexane;cis-(1R,3S)-1-methyl-3-propan-2-ylcyclopentane;cis-(1S,3R)-1-methyl-3-propan-2-ylcyclopentane;methane;bis(1-methyl-4-propan-2-ylcyclohexane);1-methyl-3-propan-2-ylcyclopentane;3-propan-2-ylcyclohexan-1-amine;4-propan-2-ylcyclohexan-1-amine;trans-(1S,3S)-1-methyl-3-propan-2-ylcyclohexane;bis(trans-(1R,3R)-1-methyl-3-propan-2-ylcyclohexane);trans-(1S,3S)-1-methyl-3-propan-2-ylcyclopentane;trans-(1R,3R)-1-methyl-3-propan-2-ylcyclopentane
CID 162144552
(3R)-1-methyl-3-propan-2-ylcyclohexane
CID 154523132
4-(2,3-dimethylbutyl)-1,7-dimethylcyclodecane
CID 123783398
N-[(4-methylcyclohexyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 63462599
[(1R,3R)-3-propan-2-ylcyclopentyl]methanol
CID 59340916
methane;1-methyl-4-propan-2-ylcyclohexane
CID 178082994
4-hydroxy-1-[(1R,3S)-3-propan-2-ylcyclohexyl]pentan-2-one
CID 157279519
2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]but-3-enoic acid
CID 67844272
1-(2,4-dimethylpentyl)-3-propan-2-ylcyclohexane;ethane
CID 142462854
(3R)-3-propan-2-ylcyclohexan-1-amine
CID 55289191
1-tert-butyl-2-[3-[(3-methylcyclobutyl)methyl]cyclobutyl]cyclopentane;propan-2-ylcyclobutane
CID 143978514

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylcyclopenta-1,3-diene;(1S)-1-methyl-4-[(2S,5Z)-3-methylidene-1-(3-propan-2-ylcyclopentyl)nona-5,8-dien-2-yl]cycloheptane?
The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;(1S)-1-methyl-4-[(2S,5Z)-3-methylidene-1-(3-propan-2-ylcyclopentyl)nona-5,8-dien-2-yl]cycloheptane (CID 143683511) is 2-tert-butylcyclopenta-1,3-diene;(1S)-1-methyl-4-[(2S,5Z)-3-methylidene-1-(3-propan-2-ylcyclopentyl)nona-5,8-dien-2-yl]cycloheptane.
What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;(1S)-1-methyl-4-[(2S,5Z)-3-methylidene-1-(3-propan-2-ylcyclopentyl)nona-5,8-dien-2-yl]cycloheptane?
The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;(1S)-1-methyl-4-[(2S,5Z)-3-methylidene-1-(3-propan-2-ylcyclopentyl)nona-5,8-dien-2-yl]cycloheptane is C=CC/C=C\CC(=C)[C@@H](CC1CCC(C(C)C)C1)C1CCC[C@H](C)CC1.CC(C)(C)C1=CCC=C1.
What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;(1S)-1-methyl-4-[(2S,5Z)-3-methylidene-1-(3-propan-2-ylcyclopentyl)nona-5,8-dien-2-yl]cycloheptane?
The InChIKey is ZKAICTQYNKGGNU-GZEBTUTQSA-N. The full InChI is InChI=1S/C26H44.C9H14/c1-6-7-8-9-12-22(5)26(24-13-10-11-21(4)14-16-24)19-23-15-17-25(18-23)20(2)3;1-9(2,3)8-6-4-5-7-8/h6,8-9,20-21,23-26H,1,5,7,10-19H2,2-4H3;4,6-7H,5H2,1-3H3/b9-8-;/t21-,23?,24?,25?,26+;/m0./s1.
What are the key properties of 2-tert-butylcyclopenta-1,3-diene;(1S)-1-methyl-4-[(2S,5Z)-3-methylidene-1-(3-propan-2-ylcyclopentyl)nona-5,8-dien-2-yl]cycloheptane?
2-tert-butylcyclopenta-1,3-diene;(1S)-1-methyl-4-[(2S,5Z)-3-methylidene-1-(3-propan-2-ylcyclopentyl)nona-5,8-dien-2-yl]cycloheptane has a molecular weight of 478.85 g/mol, XLogP of 11.28, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylcyclopenta-1,3-diene;(1S)-1-methyl-4-[(2S,5Z)-3-methylidene-1-(3-propan-2-ylcyclopentyl)nona-5,8-dien-2-yl]cycloheptane is sourced from PubChem (CID 143683511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).