(1S,3E,7E,11R)-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7-dien-13-one

C18H28O — CID 11521768

IUPAC(1S,3E,7E,11R)-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7-dien-13-one
SMILESC/C1=C\C[C@]2(C)CCC(=O)C[C@H]2CC/C(C)=C/CC1
InChIInChI=1S/C18H28O/c1-14-5-4-6-15(2)9-11-18(3)12-10-17(19)13-16(18)8-7-14/h5,9,16H,4,6-8,10-13H2,1-3H3/b14-5+,15-9+/t16-,18-/m1/s1
InChIKeyBPENEKIBPSDOCH-RWGCPIJFSA-N
MW260.42 g/mol
LogP5.22
Rot. Bonds

About (1S,3E,7E,11R)-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7-dien-13-one

(1S,3E,7E,11R)-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7-dien-13-one (PubChem CID 11521768) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is (1S,3E,7E,11R)-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7-dien-13-one.

Molecular Properties

Compound Name(1S,3E,7E,11R)-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7-dien-13-one
PubChem CID11521768
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name(1S,3E,7E,11R)-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7-dien-13-one
SMILESC/C1=C\C[C@]2(C)CCC(=O)C[C@H]2CC/C(C)=C/CC1
InChIInChI=1S/C18H28O/c1-14-5-4-6-15(2)9-11-18(3)12-10-17(19)13-16(18)8-7-14/h5,9,16H,4,6-8,10-13H2,1-3H3/b14-5+,15-9+/t16-,18-/m1/s1
InChIKeyBPENEKIBPSDOCH-RWGCPIJFSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.22
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,3E,7E,11R)-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7-dien-13-one?
The IUPAC name of (1S,3E,7E,11R)-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7-dien-13-one (CID 11521768) is (1S,3E,7E,11R)-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7-dien-13-one.
What is the SMILES notation for (1S,3E,7E,11R)-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7-dien-13-one?
The canonical SMILES for (1S,3E,7E,11R)-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7-dien-13-one is C/C1=C\C[C@]2(C)CCC(=O)C[C@H]2CC/C(C)=C/CC1.
What is the InChIKey of (1S,3E,7E,11R)-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7-dien-13-one?
The InChIKey is BPENEKIBPSDOCH-RWGCPIJFSA-N. The full InChI is InChI=1S/C18H28O/c1-14-5-4-6-15(2)9-11-18(3)12-10-17(19)13-16(18)8-7-14/h5,9,16H,4,6-8,10-13H2,1-3H3/b14-5+,15-9+/t16-,18-/m1/s1.
What are the key properties of (1S,3E,7E,11R)-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7-dien-13-one?
(1S,3E,7E,11R)-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7-dien-13-one has a molecular weight of 260.42 g/mol, XLogP of 5.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,7E,11R)-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7-dien-13-one is sourced from PubChem (CID 11521768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).