(8aS)-5,8a-dimethyl-3-propan-2-ylidene-4,4a-dihydro-1H-naphthalen-2-one

C15H20O — CID 91746501

IUPAC(8aS)-5,8a-dimethyl-3-propan-2-ylidene-4,4a-dihydro-1H-naphthalen-2-one
SMILESCC1=CC=C[C@]2(C)CC(=O)C(=C(C)C)CC12
InChIInChI=1S/C15H20O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h5-7,13H,8-9H2,1-4H3/t13?,15-/m1/s1
InChIKeyDVGWOFUZNUYQPS-AWKYBWMHSA-N
MW216.32 g/mol
LogP3.82
Rot. Bonds

About (8aS)-5,8a-dimethyl-3-propan-2-ylidene-4,4a-dihydro-1H-naphthalen-2-one

(8aS)-5,8a-dimethyl-3-propan-2-ylidene-4,4a-dihydro-1H-naphthalen-2-one (PubChem CID 91746501) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is (8aS)-5,8a-dimethyl-3-propan-2-ylidene-4,4a-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(8aS)-5,8a-dimethyl-3-propan-2-ylidene-4,4a-dihydro-1H-naphthalen-2-one
PubChem CID91746501
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name(8aS)-5,8a-dimethyl-3-propan-2-ylidene-4,4a-dihydro-1H-naphthalen-2-one
SMILESCC1=CC=C[C@]2(C)CC(=O)C(=C(C)C)CC12
InChIInChI=1S/C15H20O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h5-7,13H,8-9H2,1-4H3/t13?,15-/m1/s1
InChIKeyDVGWOFUZNUYQPS-AWKYBWMHSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4aS,8aS)-5,8a-dimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran
CID 162979236
3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one
CID 14632997
1,5-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol
CID 175278219
6-hydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one
CID 15264449
6-bromo-2,6-dimethylcyclohexa-2,4-dien-1-ol
CID 21293799
(3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one
CID 163090589
(3S,8aS)-5,8a-dimethyl-3-propan-2-yl-1,3-dihydronaphthalen-2-one
CID 91752258
(1R,6S,7S)-7-(3,3-dimethoxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
CID 162893354
5a,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2-one
CID 14467711
2-hydroxy-5,8a-dimethyl-2,3-dihydronaphthalen-1-one
CID 68969260
(3S,3aR,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
CID 124871844
2,6,6-trimethylcyclohexa-2,4-diene-1-carbaldehyde
CID 10103330

Frequently Asked Questions

What is the IUPAC name of (8aS)-5,8a-dimethyl-3-propan-2-ylidene-4,4a-dihydro-1H-naphthalen-2-one?
The IUPAC name of (8aS)-5,8a-dimethyl-3-propan-2-ylidene-4,4a-dihydro-1H-naphthalen-2-one (CID 91746501) is (8aS)-5,8a-dimethyl-3-propan-2-ylidene-4,4a-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for (8aS)-5,8a-dimethyl-3-propan-2-ylidene-4,4a-dihydro-1H-naphthalen-2-one?
The canonical SMILES for (8aS)-5,8a-dimethyl-3-propan-2-ylidene-4,4a-dihydro-1H-naphthalen-2-one is CC1=CC=C[C@]2(C)CC(=O)C(=C(C)C)CC12.
What is the InChIKey of (8aS)-5,8a-dimethyl-3-propan-2-ylidene-4,4a-dihydro-1H-naphthalen-2-one?
The InChIKey is DVGWOFUZNUYQPS-AWKYBWMHSA-N. The full InChI is InChI=1S/C15H20O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h5-7,13H,8-9H2,1-4H3/t13?,15-/m1/s1.
What are the key properties of (8aS)-5,8a-dimethyl-3-propan-2-ylidene-4,4a-dihydro-1H-naphthalen-2-one?
(8aS)-5,8a-dimethyl-3-propan-2-ylidene-4,4a-dihydro-1H-naphthalen-2-one has a molecular weight of 216.32 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-5,8a-dimethyl-3-propan-2-ylidene-4,4a-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 91746501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).