(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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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).