(9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-one

C19H28O3 — CID 134957085

IUPAC(9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-one
SMILESC=C/C(C)=C/CCC(=O)C#CC(OC1CCCCO1)C(C)C
InChIInChI=1S/C19H28O3/c1-5-16(4)9-8-10-17(20)12-13-18(15(2)3)22-19-11-6-7-14-21-19/h5,9,15,18-19H,1,6-8,10-11,14H2,2-4H3/b16-9+
InChIKeyGPFZPBMKQXJEDU-CXUHLZMHSA-N
MW304.43 g/mol
LogP4.04
Rot. Bonds7

About (9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-one

(9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-one (PubChem CID 134957085) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-one.

Molecular Properties

Compound Name(9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-one
PubChem CID134957085
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-one
SMILESC=C/C(C)=C/CCC(=O)C#CC(OC1CCCCO1)C(C)C
InChIInChI=1S/C19H28O3/c1-5-16(4)9-8-10-17(20)12-13-18(15(2)3)22-19-11-6-7-14-21-19/h5,9,15,18-19H,1,6-8,10-11,14H2,2-4H3/b16-9+
InChIKeyGPFZPBMKQXJEDU-CXUHLZMHSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-one?
The IUPAC name of (9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-one (CID 134957085) is (9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-one.
What is the SMILES notation for (9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-one?
The canonical SMILES for (9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-one is C=C/C(C)=C/CCC(=O)C#CC(OC1CCCCO1)C(C)C.
What is the InChIKey of (9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-one?
The InChIKey is GPFZPBMKQXJEDU-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H28O3/c1-5-16(4)9-8-10-17(20)12-13-18(15(2)3)22-19-11-6-7-14-21-19/h5,9,15,18-19H,1,6-8,10-11,14H2,2-4H3/b16-9+.
What are the key properties of (9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-one?
(9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-one has a molecular weight of 304.43 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-one is sourced from PubChem (CID 134957085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).