(1R,3S,6R,7S)-1,3-dimethyl-8-methylidene-5-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one

C16H22O — CID 10537452

IUPAC(1R,3S,6R,7S)-1,3-dimethyl-8-methylidene-5-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one
SMILESC=C(C)C1C[C@]2(C)C(=O)[C@@]3(C)CC(=C)[C@@H]2[C@@H]1C3
InChIInChI=1S/C16H22O/c1-9(2)11-8-16(5)13-10(3)6-15(4,14(16)17)7-12(11)13/h11-13H,1,3,6-8H2,2,4-5H3/t11?,12-,13-,15+,16+/m1/s1
InChIKeyASGLMPWYWDVRQY-YTUWIEPDSA-N
MW230.35 g/mol
LogP3.76
Rot. Bonds1

About (1R,3S,6R,7S)-1,3-dimethyl-8-methylidene-5-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one

(1R,3S,6R,7S)-1,3-dimethyl-8-methylidene-5-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one (PubChem CID 10537452) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is (1R,3S,6R,7S)-1,3-dimethyl-8-methylidene-5-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one.

Molecular Properties

Compound Name(1R,3S,6R,7S)-1,3-dimethyl-8-methylidene-5-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one
PubChem CID10537452
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name(1R,3S,6R,7S)-1,3-dimethyl-8-methylidene-5-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one
SMILESC=C(C)C1C[C@]2(C)C(=O)[C@@]3(C)CC(=C)[C@@H]2[C@@H]1C3
InChIInChI=1S/C16H22O/c1-9(2)11-8-16(5)13-10(3)6-15(4,14(16)17)7-12(11)13/h11-13H,1,3,6-8H2,2,4-5H3/t11?,12-,13-,15+,16+/m1/s1
InChIKeyASGLMPWYWDVRQY-YTUWIEPDSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.76
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 46180474
dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11791244
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(3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one
CID 11333453
7-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
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2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one
CID 89031580

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,7S)-1,3-dimethyl-8-methylidene-5-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one?
The IUPAC name of (1R,3S,6R,7S)-1,3-dimethyl-8-methylidene-5-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one (CID 10537452) is (1R,3S,6R,7S)-1,3-dimethyl-8-methylidene-5-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one.
What is the SMILES notation for (1R,3S,6R,7S)-1,3-dimethyl-8-methylidene-5-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one?
The canonical SMILES for (1R,3S,6R,7S)-1,3-dimethyl-8-methylidene-5-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one is C=C(C)C1C[C@]2(C)C(=O)[C@@]3(C)CC(=C)[C@@H]2[C@@H]1C3.
What is the InChIKey of (1R,3S,6R,7S)-1,3-dimethyl-8-methylidene-5-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one?
The InChIKey is ASGLMPWYWDVRQY-YTUWIEPDSA-N. The full InChI is InChI=1S/C16H22O/c1-9(2)11-8-16(5)13-10(3)6-15(4,14(16)17)7-12(11)13/h11-13H,1,3,6-8H2,2,4-5H3/t11?,12-,13-,15+,16+/m1/s1.
What are the key properties of (1R,3S,6R,7S)-1,3-dimethyl-8-methylidene-5-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one?
(1R,3S,6R,7S)-1,3-dimethyl-8-methylidene-5-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one has a molecular weight of 230.35 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 (1R,3S,6R,7S)-1,3-dimethyl-8-methylidene-5-prop-1-en-2-yltricyclo[4.3.1.03,7]decan-2-one is sourced from PubChem (CID 10537452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).