(4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one

C15H22O — CID 162924579

IUPAC(4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one
SMILESC=C1CC[C@@H]2C(C)=CC[C@@H](C(C)C)[C@@H]2C1=O
InChIInChI=1S/C15H22O/c1-9(2)12-7-5-10(3)13-8-6-11(4)15(16)14(12)13/h5,9,12-14H,4,6-8H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyVDMHNWBQSSGYNR-MJBXVCDLSA-N
MW218.34 g/mol
LogP3.76
Rot. Bonds1

About (4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one

(4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one (PubChem CID 162924579) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one
PubChem CID162924579
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one
SMILESC=C1CC[C@@H]2C(C)=CC[C@@H](C(C)C)[C@@H]2C1=O
InChIInChI=1S/C15H22O/c1-9(2)12-7-5-10(3)13-8-6-11(4)15(16)14(12)13/h5,9,12-14H,4,6-8H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyVDMHNWBQSSGYNR-MJBXVCDLSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 11069523
(1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one
CID 155561752
(3aS,6aR,9aR,9bS)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 101085406
7-methyl-3-oxo-1,2,3a,4,5,7a-hexahydroindene-4-carboxylic acid
CID 121221612
(1R,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene
CID 163030211
2,6-dimethyl-5-propan-2-ylcyclohex-2-en-1-one
CID 73047399
(3R,4aR,8R,8aR)-3-[(1S)-1-(methoxymethoxy)ethyl]-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
CID 11289461
(1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene
CID 169444458
(4R,4aR,8aR)-5-methyl-7-oxo-4-propan-2-yl-4,4a,8,8a-tetrahydro-3H-naphthalene-1-carboxylic acid
CID 102361382
(3aS,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene
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CID 13181412

Frequently Asked Questions

What is the IUPAC name of (4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one?
The IUPAC name of (4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one (CID 162924579) is (4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for (4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one?
The canonical SMILES for (4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one is C=C1CC[C@@H]2C(C)=CC[C@@H](C(C)C)[C@@H]2C1=O.
What is the InChIKey of (4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one?
The InChIKey is VDMHNWBQSSGYNR-MJBXVCDLSA-N. The full InChI is InChI=1S/C15H22O/c1-9(2)12-7-5-10(3)13-8-6-11(4)15(16)14(12)13/h5,9,12-14H,4,6-8H2,1-3H3/t12-,13+,14-/m0/s1.
What are the key properties of (4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one?
(4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one has a molecular weight of 218.34 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 162924579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).