(1S,3S,8Z,11S)-1,8-dimethyl-4-propan-2-ylidenetricyclo[9.3.0.03,7]tetradeca-5,8-dien-2-one

C19H26O — CID 134932027

IUPAC(1S,3S,8Z,11S)-1,8-dimethyl-4-propan-2-ylidenetricyclo[9.3.0.03,7]tetradeca-5,8-dien-2-one
SMILESCC(C)=C1C=CC2/C(C)=C\C[C@@H]3CCC[C@]3(C)C(=O)[C@H]12
InChIInChI=1S/C19H26O/c1-12(2)15-9-10-16-13(3)7-8-14-6-5-11-19(14,4)18(20)17(15)16/h7,9-10,14,16-17H,5-6,8,11H2,1-4H3/b13-7-/t14-,16?,17+,19-/m0/s1
InChIKeyIORSIMRNARMYSM-RMUNOKCESA-N
MW270.42 g/mol
LogP4.85
Rot. Bonds

About (1S,3S,8Z,11S)-1,8-dimethyl-4-propan-2-ylidenetricyclo[9.3.0.03,7]tetradeca-5,8-dien-2-one

(1S,3S,8Z,11S)-1,8-dimethyl-4-propan-2-ylidenetricyclo[9.3.0.03,7]tetradeca-5,8-dien-2-one (PubChem CID 134932027) has the molecular formula C19H26O and a molecular weight of 270.42 g/mol. Its IUPAC name is (1S,3S,8Z,11S)-1,8-dimethyl-4-propan-2-ylidenetricyclo[9.3.0.03,7]tetradeca-5,8-dien-2-one.

Molecular Properties

Compound Name(1S,3S,8Z,11S)-1,8-dimethyl-4-propan-2-ylidenetricyclo[9.3.0.03,7]tetradeca-5,8-dien-2-one
PubChem CID134932027
Molecular FormulaC19H26O
Molecular Weight270.42 g/mol
Exact Mass270.20
IUPAC Name(1S,3S,8Z,11S)-1,8-dimethyl-4-propan-2-ylidenetricyclo[9.3.0.03,7]tetradeca-5,8-dien-2-one
SMILESCC(C)=C1C=CC2/C(C)=C\C[C@@H]3CCC[C@]3(C)C(=O)[C@H]12
InChIInChI=1S/C19H26O/c1-12(2)15-9-10-16-13(3)7-8-14-6-5-11-19(14,4)18(20)17(15)16/h7,9-10,14,16-17H,5-6,8,11H2,1-4H3/b13-7-/t14-,16?,17+,19-/m0/s1
InChIKeyIORSIMRNARMYSM-RMUNOKCESA-N
XLogP4.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,8Z,11S)-1,8-dimethyl-4-propan-2-ylidenetricyclo[9.3.0.03,7]tetradeca-5,8-dien-2-one?
The IUPAC name of (1S,3S,8Z,11S)-1,8-dimethyl-4-propan-2-ylidenetricyclo[9.3.0.03,7]tetradeca-5,8-dien-2-one (CID 134932027) is (1S,3S,8Z,11S)-1,8-dimethyl-4-propan-2-ylidenetricyclo[9.3.0.03,7]tetradeca-5,8-dien-2-one.
What is the SMILES notation for (1S,3S,8Z,11S)-1,8-dimethyl-4-propan-2-ylidenetricyclo[9.3.0.03,7]tetradeca-5,8-dien-2-one?
The canonical SMILES for (1S,3S,8Z,11S)-1,8-dimethyl-4-propan-2-ylidenetricyclo[9.3.0.03,7]tetradeca-5,8-dien-2-one is CC(C)=C1C=CC2/C(C)=C\C[C@@H]3CCC[C@]3(C)C(=O)[C@H]12.
What is the InChIKey of (1S,3S,8Z,11S)-1,8-dimethyl-4-propan-2-ylidenetricyclo[9.3.0.03,7]tetradeca-5,8-dien-2-one?
The InChIKey is IORSIMRNARMYSM-RMUNOKCESA-N. The full InChI is InChI=1S/C19H26O/c1-12(2)15-9-10-16-13(3)7-8-14-6-5-11-19(14,4)18(20)17(15)16/h7,9-10,14,16-17H,5-6,8,11H2,1-4H3/b13-7-/t14-,16?,17+,19-/m0/s1.
What are the key properties of (1S,3S,8Z,11S)-1,8-dimethyl-4-propan-2-ylidenetricyclo[9.3.0.03,7]tetradeca-5,8-dien-2-one?
(1S,3S,8Z,11S)-1,8-dimethyl-4-propan-2-ylidenetricyclo[9.3.0.03,7]tetradeca-5,8-dien-2-one has a molecular weight of 270.42 g/mol, XLogP of 4.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8Z,11S)-1,8-dimethyl-4-propan-2-ylidenetricyclo[9.3.0.03,7]tetradeca-5,8-dien-2-one is sourced from PubChem (CID 134932027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).