(2E)-3-[1-(3-but-3-enyl-1-methylcyclopenta-2,4-dien-1-yl)cyclohexyl]-3-methyl-2-[(Z)-pent-2-enylidene]-1H-indene

C31H40 — CID 144980836

IUPAC(2E)-3-[1-(3-but-3-enyl-1-methylcyclopenta-2,4-dien-1-yl)cyclohexyl]-3-methyl-2-[(Z)-pent-2-enylidene]-1H-indene
SMILESC=CCCC1=CC(C)(C2(C3(C)/C(=C/C=C\CC)Cc4ccccc43)CCCCC2)C=C1
InChIInChI=1S/C31H40/c1-5-7-10-17-27-23-26-16-11-12-18-28(26)30(27,4)31(20-13-9-14-21-31)29(3)22-19-25(24-29)15-8-6-2/h6-7,10-12,16-19,22,24H,2,5,8-9,13-15,20-21,23H2,1,3-4H3/b10-7-,27-17+
InChIKeyNNEDKWXZQLKGQH-SXKHNYJTSA-N
MW412.66 g/mol
LogP8.81
Rot. Bonds7

About (2E)-3-[1-(3-but-3-enyl-1-methylcyclopenta-2,4-dien-1-yl)cyclohexyl]-3-methyl-2-[(Z)-pent-2-enylidene]-1H-indene

(2E)-3-[1-(3-but-3-enyl-1-methylcyclopenta-2,4-dien-1-yl)cyclohexyl]-3-methyl-2-[(Z)-pent-2-enylidene]-1H-indene (PubChem CID 144980836) has the molecular formula C31H40 and a molecular weight of 412.66 g/mol. Its IUPAC name is (2E)-3-[1-(3-but-3-enyl-1-methylcyclopenta-2,4-dien-1-yl)cyclohexyl]-3-methyl-2-[(Z)-pent-2-enylidene]-1H-indene.

Molecular Properties

Compound Name(2E)-3-[1-(3-but-3-enyl-1-methylcyclopenta-2,4-dien-1-yl)cyclohexyl]-3-methyl-2-[(Z)-pent-2-enylidene]-1H-indene
PubChem CID144980836
Molecular FormulaC31H40
Molecular Weight412.66 g/mol
Exact Mass412.31
IUPAC Name(2E)-3-[1-(3-but-3-enyl-1-methylcyclopenta-2,4-dien-1-yl)cyclohexyl]-3-methyl-2-[(Z)-pent-2-enylidene]-1H-indene
SMILESC=CCCC1=CC(C)(C2(C3(C)/C(=C/C=C\CC)Cc4ccccc43)CCCCC2)C=C1
InChIInChI=1S/C31H40/c1-5-7-10-17-27-23-26-16-11-12-18-28(26)30(27,4)31(20-13-9-14-21-31)29(3)22-19-25(24-29)15-8-6-2/h6-7,10-12,16-19,22,24H,2,5,8-9,13-15,20-21,23H2,1,3-4H3/b10-7-,27-17+
InChIKeyNNEDKWXZQLKGQH-SXKHNYJTSA-N
XLogP8.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2E)-3-[1-(3-but-3-enyl-1-methylcyclopenta-2,4-dien-1-yl)cyclohexyl]-3-methyl-2-[(Z)-pent-2-enylidene]-1H-indene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[1-(3-but-3-enyl-1-methylcyclopenta-2,4-dien-1-yl)cyclohexyl]-3-methyl-2-[(Z)-pent-2-enylidene]-1H-indene?
The IUPAC name of (2E)-3-[1-(3-but-3-enyl-1-methylcyclopenta-2,4-dien-1-yl)cyclohexyl]-3-methyl-2-[(Z)-pent-2-enylidene]-1H-indene (CID 144980836) is (2E)-3-[1-(3-but-3-enyl-1-methylcyclopenta-2,4-dien-1-yl)cyclohexyl]-3-methyl-2-[(Z)-pent-2-enylidene]-1H-indene.
What is the SMILES notation for (2E)-3-[1-(3-but-3-enyl-1-methylcyclopenta-2,4-dien-1-yl)cyclohexyl]-3-methyl-2-[(Z)-pent-2-enylidene]-1H-indene?
The canonical SMILES for (2E)-3-[1-(3-but-3-enyl-1-methylcyclopenta-2,4-dien-1-yl)cyclohexyl]-3-methyl-2-[(Z)-pent-2-enylidene]-1H-indene is C=CCCC1=CC(C)(C2(C3(C)/C(=C/C=C\CC)Cc4ccccc43)CCCCC2)C=C1.
What is the InChIKey of (2E)-3-[1-(3-but-3-enyl-1-methylcyclopenta-2,4-dien-1-yl)cyclohexyl]-3-methyl-2-[(Z)-pent-2-enylidene]-1H-indene?
The InChIKey is NNEDKWXZQLKGQH-SXKHNYJTSA-N. The full InChI is InChI=1S/C31H40/c1-5-7-10-17-27-23-26-16-11-12-18-28(26)30(27,4)31(20-13-9-14-21-31)29(3)22-19-25(24-29)15-8-6-2/h6-7,10-12,16-19,22,24H,2,5,8-9,13-15,20-21,23H2,1,3-4H3/b10-7-,27-17+.
What are the key properties of (2E)-3-[1-(3-but-3-enyl-1-methylcyclopenta-2,4-dien-1-yl)cyclohexyl]-3-methyl-2-[(Z)-pent-2-enylidene]-1H-indene?
(2E)-3-[1-(3-but-3-enyl-1-methylcyclopenta-2,4-dien-1-yl)cyclohexyl]-3-methyl-2-[(Z)-pent-2-enylidene]-1H-indene has a molecular weight of 412.66 g/mol, XLogP of 8.81, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[1-(3-but-3-enyl-1-methylcyclopenta-2,4-dien-1-yl)cyclohexyl]-3-methyl-2-[(Z)-pent-2-enylidene]-1H-indene is sourced from PubChem (CID 144980836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).