2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]pyran-4-one

C16H22O3 — CID 11161330

IUPAC2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]pyran-4-one
SMILESCC/C=C(C)\C=C(\C)c1oc(OC)c(C)c(=O)c1C
InChIInChI=1S/C16H22O3/c1-7-8-10(2)9-11(3)15-12(4)14(17)13(5)16(18-6)19-15/h8-9H,7H2,1-6H3/b10-8-,11-9-
InChIKeyLPDSVBCPAZAWDN-WGEIWTTOSA-N
MW262.35 g/mol
LogP4.02
Rot. Bonds4

About 2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]pyran-4-one

2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]pyran-4-one (PubChem CID 11161330) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]pyran-4-one.

Molecular Properties

Compound Name2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]pyran-4-one
PubChem CID11161330
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]pyran-4-one
SMILESCC/C=C(C)\C=C(\C)c1oc(OC)c(C)c(=O)c1C
InChIInChI=1S/C16H22O3/c1-7-8-10(2)9-11(3)15-12(4)14(17)13(5)16(18-6)19-15/h8-9H,7H2,1-6H3/b10-8-,11-9-
InChIKeyLPDSVBCPAZAWDN-WGEIWTTOSA-N
XLogP4.02
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]pyran-4-one?
The IUPAC name of 2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]pyran-4-one (CID 11161330) is 2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]pyran-4-one.
What is the SMILES notation for 2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]pyran-4-one?
The canonical SMILES for 2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]pyran-4-one is CC/C=C(C)\C=C(\C)c1oc(OC)c(C)c(=O)c1C.
What is the InChIKey of 2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]pyran-4-one?
The InChIKey is LPDSVBCPAZAWDN-WGEIWTTOSA-N. The full InChI is InChI=1S/C16H22O3/c1-7-8-10(2)9-11(3)15-12(4)14(17)13(5)16(18-6)19-15/h8-9H,7H2,1-6H3/b10-8-,11-9-.
What are the key properties of 2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]pyran-4-one?
2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]pyran-4-one has a molecular weight of 262.35 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]pyran-4-one is sourced from PubChem (CID 11161330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).