2-(11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl)-4-methoxy-2,3-dihydropyran-6-one

C19H25ClO3 — CID 76528742

IUPAC2-(11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl)-4-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)OC(CCC=CC=CC(C)C=CC(C)=CCl)C1
InChIInChI=1S/C19H25ClO3/c1-15(10-11-16(2)14-20)8-6-4-5-7-9-17-12-18(22-3)13-19(21)23-17/h4-6,8,10-11,13-15,17H,7,9,12H2,1-3H3
InChIKeyFFQPDMLQLMDNCB-UHFFFAOYSA-N
MW336.86 g/mol
LogP5.06
Rot. Bonds8

About 2-(11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl)-4-methoxy-2,3-dihydropyran-6-one

2-(11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl)-4-methoxy-2,3-dihydropyran-6-one (PubChem CID 76528742) has the molecular formula C19H25ClO3 and a molecular weight of 336.86 g/mol. Its IUPAC name is 2-(11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl)-4-methoxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-(11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl)-4-methoxy-2,3-dihydropyran-6-one
PubChem CID76528742
Molecular FormulaC19H25ClO3
Molecular Weight336.86 g/mol
Exact Mass336.15
IUPAC Name2-(11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl)-4-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)OC(CCC=CC=CC(C)C=CC(C)=CCl)C1
InChIInChI=1S/C19H25ClO3/c1-15(10-11-16(2)14-20)8-6-4-5-7-9-17-12-18(22-3)13-19(21)23-17/h4-6,8,10-11,13-15,17H,7,9,12H2,1-3H3
InChIKeyFFQPDMLQLMDNCB-UHFFFAOYSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.86
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl)-4-methoxy-2,3-dihydropyran-6-one with MolForge

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Related Compounds

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Coibacin D
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(2R)-2-(9-chloro-8-methylnona-3,5,8-trienyl)-2,3-dihydropyran-6-one
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(2R)-2-(9-chloro-8-methylnona-5,8-dienyl)-2,3-dihydropyran-6-one
CID 163055398
4-methoxy-2-[(3E)-3-methylhexa-3,5-dienyl]-2,3-dihydropyran-6-one
CID 178114093
ethyl (2Z)-2-(2-methyl-6-pentyl-2,3-dihydropyran-4-ylidene)acetate
CID 15480389
ethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate
CID 15480392
(2S)-2-[(3E,5E,8E)-9-chloro-8-methylnona-3,5,8-trienyl]-2,3-dihydropyran-6-one
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Frequently Asked Questions

What is the IUPAC name of 2-(11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl)-4-methoxy-2,3-dihydropyran-6-one?
The IUPAC name of 2-(11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl)-4-methoxy-2,3-dihydropyran-6-one (CID 76528742) is 2-(11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl)-4-methoxy-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-(11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl)-4-methoxy-2,3-dihydropyran-6-one?
The canonical SMILES for 2-(11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl)-4-methoxy-2,3-dihydropyran-6-one is COC1=CC(=O)OC(CCC=CC=CC(C)C=CC(C)=CCl)C1.
What is the InChIKey of 2-(11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl)-4-methoxy-2,3-dihydropyran-6-one?
The InChIKey is FFQPDMLQLMDNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClO3/c1-15(10-11-16(2)14-20)8-6-4-5-7-9-17-12-18(22-3)13-19(21)23-17/h4-6,8,10-11,13-15,17H,7,9,12H2,1-3H3.
What are the key properties of 2-(11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl)-4-methoxy-2,3-dihydropyran-6-one?
2-(11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl)-4-methoxy-2,3-dihydropyran-6-one has a molecular weight of 336.86 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl)-4-methoxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 76528742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).