5-[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-2,4-dimethyl-2,3-dihydropyran-6-one

C13H17ClO2 — CID 165117648

IUPAC5-[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-2,4-dimethyl-2,3-dihydropyran-6-one
SMILESCC/C=C(Cl)/C=C\C1=C(C)CC(C)OC1=O
InChIInChI=1S/C13H17ClO2/c1-4-5-11(14)6-7-12-9(2)8-10(3)16-13(12)15/h5-7,10H,4,8H2,1-3H3/b7-6-,11-5-
InChIKeyUMIMAFHAHRIXHP-PDDHADQFSA-N
MW240.73 g/mol
LogP3.73
Rot. Bonds3

About 5-[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-2,4-dimethyl-2,3-dihydropyran-6-one

5-[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-2,4-dimethyl-2,3-dihydropyran-6-one (PubChem CID 165117648) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 5-[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-2,4-dimethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-2,4-dimethyl-2,3-dihydropyran-6-one
PubChem CID165117648
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name5-[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-2,4-dimethyl-2,3-dihydropyran-6-one
SMILESCC/C=C(Cl)/C=C\C1=C(C)CC(C)OC1=O
InChIInChI=1S/C13H17ClO2/c1-4-5-11(14)6-7-12-9(2)8-10(3)16-13(12)15/h5-7,10H,4,8H2,1-3H3/b7-6-,11-5-
InChIKeyUMIMAFHAHRIXHP-PDDHADQFSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-2,4-dimethyl-2,3-dihydropyran-6-one?
The IUPAC name of 5-[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-2,4-dimethyl-2,3-dihydropyran-6-one (CID 165117648) is 5-[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-2,4-dimethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-2,4-dimethyl-2,3-dihydropyran-6-one?
The canonical SMILES for 5-[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-2,4-dimethyl-2,3-dihydropyran-6-one is CC/C=C(Cl)/C=C\C1=C(C)CC(C)OC1=O.
What is the InChIKey of 5-[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-2,4-dimethyl-2,3-dihydropyran-6-one?
The InChIKey is UMIMAFHAHRIXHP-PDDHADQFSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-4-5-11(14)6-7-12-9(2)8-10(3)16-13(12)15/h5-7,10H,4,8H2,1-3H3/b7-6-,11-5-.
What are the key properties of 5-[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-2,4-dimethyl-2,3-dihydropyran-6-one?
5-[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-2,4-dimethyl-2,3-dihydropyran-6-one has a molecular weight of 240.73 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-2,4-dimethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 165117648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).