7-[(3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]-2-methylhept-6-en-2-ol

C19H29BrO — CID 162418358

IUPAC7-[(3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]-2-methylhept-6-en-2-ol
SMILESCC(C)(O)CCCC=C=C1CC[C@H]2/C(=C/Br)CCC[C@]12C
InChIInChI=1S/C19H29BrO/c1-18(2,21)12-6-4-5-9-16-10-11-17-15(14-20)8-7-13-19(16,17)3/h5,14,17,21H,4,6-8,10-13H2,1-3H3/b15-14+/t9?,17-,19+/m0/s1
InChIKeyITXBMTMCABKDBX-FOARCKFHSA-N
MW353.34 g/mol
LogP5.89
Rot. Bonds4

About 7-[(3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]-2-methylhept-6-en-2-ol

7-[(3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]-2-methylhept-6-en-2-ol (PubChem CID 162418358) has the molecular formula C19H29BrO and a molecular weight of 353.34 g/mol. Its IUPAC name is 7-[(3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]-2-methylhept-6-en-2-ol.

Molecular Properties

Compound Name7-[(3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]-2-methylhept-6-en-2-ol
PubChem CID162418358
Molecular FormulaC19H29BrO
Molecular Weight353.34 g/mol
Exact Mass352.14
IUPAC Name7-[(3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]-2-methylhept-6-en-2-ol
SMILESCC(C)(O)CCCC=C=C1CC[C@H]2/C(=C/Br)CCC[C@]12C
InChIInChI=1S/C19H29BrO/c1-18(2,21)12-6-4-5-9-16-10-11-17-15(14-20)8-7-13-19(16,17)3/h5,14,17,21H,4,6-8,10-13H2,1-3H3/b15-14+/t9?,17-,19+/m0/s1
InChIKeyITXBMTMCABKDBX-FOARCKFHSA-N
XLogP5.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.34
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-[(3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]-2-methylhept-6-en-2-ol 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 7-[(3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]-2-methylhept-6-en-2-ol?
The IUPAC name of 7-[(3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]-2-methylhept-6-en-2-ol (CID 162418358) is 7-[(3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]-2-methylhept-6-en-2-ol.
What is the SMILES notation for 7-[(3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]-2-methylhept-6-en-2-ol?
The canonical SMILES for 7-[(3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]-2-methylhept-6-en-2-ol is CC(C)(O)CCCC=C=C1CC[C@H]2/C(=C/Br)CCC[C@]12C.
What is the InChIKey of 7-[(3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]-2-methylhept-6-en-2-ol?
The InChIKey is ITXBMTMCABKDBX-FOARCKFHSA-N. The full InChI is InChI=1S/C19H29BrO/c1-18(2,21)12-6-4-5-9-16-10-11-17-15(14-20)8-7-13-19(16,17)3/h5,14,17,21H,4,6-8,10-13H2,1-3H3/b15-14+/t9?,17-,19+/m0/s1.
What are the key properties of 7-[(3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]-2-methylhept-6-en-2-ol?
7-[(3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]-2-methylhept-6-en-2-ol has a molecular weight of 353.34 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]-2-methylhept-6-en-2-ol is sourced from PubChem (CID 162418358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).