(2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol

C16H28O — CID 59761068

IUPAC(2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
SMILESCC[C@H](C)[C@H]1CC[C@H]2/C(=C/CO)CCC[C@]12C
InChIInChI=1S/C16H28O/c1-4-12(2)14-7-8-15-13(9-11-17)6-5-10-16(14,15)3/h9,12,14-15,17H,4-8,10-11H2,1-3H3/b13-9+/t12-,14+,15-,16+/m0/s1
InChIKeyHGEPISOWWLWGQQ-HFRMNUNXSA-N
MW236.40 g/mol
LogP4.17
Rot. Bonds3

About (2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol

(2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol (PubChem CID 59761068) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol.

Molecular Properties

Compound Name(2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
PubChem CID59761068
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
SMILESCC[C@H](C)[C@H]1CC[C@H]2/C(=C/CO)CCC[C@]12C
InChIInChI=1S/C16H28O/c1-4-12(2)14-7-8-15-13(9-11-17)6-5-10-16(14,15)3/h9,12,14-15,17H,4-8,10-11H2,1-3H3/b13-9+/t12-,14+,15-,16+/m0/s1
InChIKeyHGEPISOWWLWGQQ-HFRMNUNXSA-N
XLogP4.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol with MolForge

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Related Compounds

(3R)-5-[(2E)-2-[(7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89279694
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
(4E)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 142233136
4-ethylidene-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 72511490
2-[1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanesulfinic acid
CID 91138235
(3S,6R)-6-[(1R,4E,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylideneheptanoic acid
CID 142927636
(4R)-4-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanal
CID 54226923
(1R,3aR,4Z,7aR)-4-(bromomethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 177463192
3-[1-(1-hydroxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-(3-methylcyclopentyl)propan-1-ol
CID 91373175
(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 90787147
(6R)-6-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol
CID 149085434
(6R)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 91126764

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?
The IUPAC name of (2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol (CID 59761068) is (2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol.
What is the SMILES notation for (2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?
The canonical SMILES for (2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol is CC[C@H](C)[C@H]1CC[C@H]2/C(=C/CO)CCC[C@]12C.
What is the InChIKey of (2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?
The InChIKey is HGEPISOWWLWGQQ-HFRMNUNXSA-N. The full InChI is InChI=1S/C16H28O/c1-4-12(2)14-7-8-15-13(9-11-17)6-5-10-16(14,15)3/h9,12,14-15,17H,4-8,10-11H2,1-3H3/b13-9+/t12-,14+,15-,16+/m0/s1.
What are the key properties of (2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?
(2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol has a molecular weight of 236.40 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol is sourced from PubChem (CID 59761068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).