(2E)-2-[(4aS,7S,8aS)-7-ethyl-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]propan-1-ol

C17H30O — CID 58384236

IUPAC(2E)-2-[(4aS,7S,8aS)-7-ethyl-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]propan-1-ol
SMILESCC[C@H]1CC[C@H]2CC/C(=C(/C)CO)C[C@@H]2C1(C)C
InChIInChI=1S/C17H30O/c1-5-15-9-8-13-6-7-14(12(2)11-18)10-16(13)17(15,3)4/h13,15-16,18H,5-11H2,1-4H3/b14-12+/t13-,15+,16+/m1/s1
InChIKeyLLDVHHOTXPJBRW-LBJCOTLMSA-N
MW250.43 g/mol
LogP4.56
Rot. Bonds2

About (2E)-2-[(4aS,7S,8aS)-7-ethyl-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]propan-1-ol

(2E)-2-[(4aS,7S,8aS)-7-ethyl-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]propan-1-ol (PubChem CID 58384236) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is (2E)-2-[(4aS,7S,8aS)-7-ethyl-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]propan-1-ol.

Molecular Properties

Compound Name(2E)-2-[(4aS,7S,8aS)-7-ethyl-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]propan-1-ol
PubChem CID58384236
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name(2E)-2-[(4aS,7S,8aS)-7-ethyl-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]propan-1-ol
SMILESCC[C@H]1CC[C@H]2CC/C(=C(/C)CO)C[C@@H]2C1(C)C
InChIInChI=1S/C17H30O/c1-5-15-9-8-13-6-7-14(12(2)11-18)10-16(13)17(15,3)4/h13,15-16,18H,5-11H2,1-4H3/b14-12+/t13-,15+,16+/m1/s1
InChIKeyLLDVHHOTXPJBRW-LBJCOTLMSA-N
XLogP4.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E)-2-[(4aS,7S,8aS)-7-ethyl-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]propan-1-ol with MolForge

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Related Compounds

(13E)-Labda-7,13-dien-15-ol
CID 639636
(+)-Copalol
CID 10401988
(-)-Ent-copalol
CID 637851
Syn-copalol
CID 10469492
Kolavenol
CID 6442554
(S,S)-drim-8-en-11-ol
CID 10955171
CID 21589922
CID 21589922
(2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butane-1,4-diol
CID 13994562
Copalol
CID 91697686
NCGC00385919-01_C20H34O_2-Penten-1-ol, 5-[(1S,4aS,8aS)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]-3-methyl-, (2E)-
CID 75528899
(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 12109350
(E)-5-[(1aR,3aS,4S,7aR,7bS)-3a,7b-dimethyl-5-methylidene-1,1a,2,3,4,6,7,7a-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylpent-2-en-1-ol
CID 21597394

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4aS,7S,8aS)-7-ethyl-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]propan-1-ol?
The IUPAC name of (2E)-2-[(4aS,7S,8aS)-7-ethyl-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]propan-1-ol (CID 58384236) is (2E)-2-[(4aS,7S,8aS)-7-ethyl-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]propan-1-ol.
What is the SMILES notation for (2E)-2-[(4aS,7S,8aS)-7-ethyl-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]propan-1-ol?
The canonical SMILES for (2E)-2-[(4aS,7S,8aS)-7-ethyl-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]propan-1-ol is CC[C@H]1CC[C@H]2CC/C(=C(/C)CO)C[C@@H]2C1(C)C.
What is the InChIKey of (2E)-2-[(4aS,7S,8aS)-7-ethyl-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]propan-1-ol?
The InChIKey is LLDVHHOTXPJBRW-LBJCOTLMSA-N. The full InChI is InChI=1S/C17H30O/c1-5-15-9-8-13-6-7-14(12(2)11-18)10-16(13)17(15,3)4/h13,15-16,18H,5-11H2,1-4H3/b14-12+/t13-,15+,16+/m1/s1.
What are the key properties of (2E)-2-[(4aS,7S,8aS)-7-ethyl-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]propan-1-ol?
(2E)-2-[(4aS,7S,8aS)-7-ethyl-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]propan-1-ol has a molecular weight of 250.43 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4aS,7S,8aS)-7-ethyl-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]propan-1-ol is sourced from PubChem (CID 58384236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).