(3Z,7E,9S)-2,6-dimethylidene-9-propan-2-ylcyclodeca-3,7-dien-1-one

C15H20O — CID 11806114

IUPAC(3Z,7E,9S)-2,6-dimethylidene-9-propan-2-ylcyclodeca-3,7-dien-1-one
SMILESC=C1/C=C/[C@H](C(C)C)CC(=O)C(=C)/C=C\C1
InChIInChI=1S/C15H20O/c1-11(2)14-9-8-12(3)6-5-7-13(4)15(16)10-14/h5,7-9,11,14H,3-4,6,10H2,1-2H3/b7-5-,9-8+/t14-/m0/s1
InChIKeyWANYVSMIXZOJBS-VPSHJZBXSA-N
MW216.32 g/mol
LogP3.85
Rot. Bonds1

About (3Z,7E,9S)-2,6-dimethylidene-9-propan-2-ylcyclodeca-3,7-dien-1-one

(3Z,7E,9S)-2,6-dimethylidene-9-propan-2-ylcyclodeca-3,7-dien-1-one (PubChem CID 11806114) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is (3Z,7E,9S)-2,6-dimethylidene-9-propan-2-ylcyclodeca-3,7-dien-1-one.

Molecular Properties

Compound Name(3Z,7E,9S)-2,6-dimethylidene-9-propan-2-ylcyclodeca-3,7-dien-1-one
PubChem CID11806114
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name(3Z,7E,9S)-2,6-dimethylidene-9-propan-2-ylcyclodeca-3,7-dien-1-one
SMILESC=C1/C=C/[C@H](C(C)C)CC(=O)C(=C)/C=C\C1
InChIInChI=1S/C15H20O/c1-11(2)14-9-8-12(3)6-5-7-13(4)15(16)10-14/h5,7-9,11,14H,3-4,6,10H2,1-2H3/b7-5-,9-8+/t14-/m0/s1
InChIKeyWANYVSMIXZOJBS-VPSHJZBXSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.85
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 (3Z,7E,9S)-2,6-dimethylidene-9-propan-2-ylcyclodeca-3,7-dien-1-one?
The IUPAC name of (3Z,7E,9S)-2,6-dimethylidene-9-propan-2-ylcyclodeca-3,7-dien-1-one (CID 11806114) is (3Z,7E,9S)-2,6-dimethylidene-9-propan-2-ylcyclodeca-3,7-dien-1-one.
What is the SMILES notation for (3Z,7E,9S)-2,6-dimethylidene-9-propan-2-ylcyclodeca-3,7-dien-1-one?
The canonical SMILES for (3Z,7E,9S)-2,6-dimethylidene-9-propan-2-ylcyclodeca-3,7-dien-1-one is C=C1/C=C/[C@H](C(C)C)CC(=O)C(=C)/C=C\C1.
What is the InChIKey of (3Z,7E,9S)-2,6-dimethylidene-9-propan-2-ylcyclodeca-3,7-dien-1-one?
The InChIKey is WANYVSMIXZOJBS-VPSHJZBXSA-N. The full InChI is InChI=1S/C15H20O/c1-11(2)14-9-8-12(3)6-5-7-13(4)15(16)10-14/h5,7-9,11,14H,3-4,6,10H2,1-2H3/b7-5-,9-8+/t14-/m0/s1.
What are the key properties of (3Z,7E,9S)-2,6-dimethylidene-9-propan-2-ylcyclodeca-3,7-dien-1-one?
(3Z,7E,9S)-2,6-dimethylidene-9-propan-2-ylcyclodeca-3,7-dien-1-one has a molecular weight of 216.32 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E,9S)-2,6-dimethylidene-9-propan-2-ylcyclodeca-3,7-dien-1-one is sourced from PubChem (CID 11806114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).