(5E)-1,4a,6,6-tetramethyl-5-propylidene-1,3,4,7,8,8a-hexahydronaphthalen-2-one

C17H28O — CID 142265766

IUPAC(5E)-1,4a,6,6-tetramethyl-5-propylidene-1,3,4,7,8,8a-hexahydronaphthalen-2-one
SMILESCC/C=C1\C(C)(C)CCC2C(C)C(=O)CCC12C
InChIInChI=1S/C17H28O/c1-6-7-15-16(3,4)10-8-13-12(2)14(18)9-11-17(13,15)5/h7,12-13H,6,8-11H2,1-5H3/b15-7+
InChIKeyMQHCBAWYFIVZSZ-VIZOYTHASA-N
MW248.41 g/mol
LogP4.76
Rot. Bonds1

About (5E)-1,4a,6,6-tetramethyl-5-propylidene-1,3,4,7,8,8a-hexahydronaphthalen-2-one

(5E)-1,4a,6,6-tetramethyl-5-propylidene-1,3,4,7,8,8a-hexahydronaphthalen-2-one (PubChem CID 142265766) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is (5E)-1,4a,6,6-tetramethyl-5-propylidene-1,3,4,7,8,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(5E)-1,4a,6,6-tetramethyl-5-propylidene-1,3,4,7,8,8a-hexahydronaphthalen-2-one
PubChem CID142265766
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name(5E)-1,4a,6,6-tetramethyl-5-propylidene-1,3,4,7,8,8a-hexahydronaphthalen-2-one
SMILESCC/C=C1\C(C)(C)CCC2C(C)C(=O)CCC12C
InChIInChI=1S/C17H28O/c1-6-7-15-16(3,4)10-8-13-12(2)14(18)9-11-17(13,15)5/h7,12-13H,6,8-11H2,1-5H3/b15-7+
InChIKeyMQHCBAWYFIVZSZ-VIZOYTHASA-N
XLogP4.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 70306524
2-ethyl-4,4-dimethylcyclohexane-1,3-dione
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(7S,11Z)-4,7,12a-trimethyl-12-sulfanyl-1,2,4,4a,5,6,7,8,9,10-decahydrobenzo[10]annulen-3-one
CID 142265672
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(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 58886884
(1R,4aR,5R,8aR)-5-hydroxy-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 130770333
(4R)-4-butyl-2,3,4-trimethylcyclohexan-1-one
CID 171562770
(8R,9S,10R,13S,14S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57346149
(3R,4aS,5S,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione
CID 24786702
(2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
CID 149162667

Frequently Asked Questions

What is the IUPAC name of (5E)-1,4a,6,6-tetramethyl-5-propylidene-1,3,4,7,8,8a-hexahydronaphthalen-2-one?
The IUPAC name of (5E)-1,4a,6,6-tetramethyl-5-propylidene-1,3,4,7,8,8a-hexahydronaphthalen-2-one (CID 142265766) is (5E)-1,4a,6,6-tetramethyl-5-propylidene-1,3,4,7,8,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (5E)-1,4a,6,6-tetramethyl-5-propylidene-1,3,4,7,8,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (5E)-1,4a,6,6-tetramethyl-5-propylidene-1,3,4,7,8,8a-hexahydronaphthalen-2-one is CC/C=C1\C(C)(C)CCC2C(C)C(=O)CCC12C.
What is the InChIKey of (5E)-1,4a,6,6-tetramethyl-5-propylidene-1,3,4,7,8,8a-hexahydronaphthalen-2-one?
The InChIKey is MQHCBAWYFIVZSZ-VIZOYTHASA-N. The full InChI is InChI=1S/C17H28O/c1-6-7-15-16(3,4)10-8-13-12(2)14(18)9-11-17(13,15)5/h7,12-13H,6,8-11H2,1-5H3/b15-7+.
What are the key properties of (5E)-1,4a,6,6-tetramethyl-5-propylidene-1,3,4,7,8,8a-hexahydronaphthalen-2-one?
(5E)-1,4a,6,6-tetramethyl-5-propylidene-1,3,4,7,8,8a-hexahydronaphthalen-2-one has a molecular weight of 248.41 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1,4a,6,6-tetramethyl-5-propylidene-1,3,4,7,8,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 142265766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).