3-[(3E,5Z)-4-methoxy-3,5-dimethyl-2-methylidenehepta-3,5-dienyl]pentane-2,4-dione

C16H24O3 — CID 130181446

IUPAC3-[(3E,5Z)-4-methoxy-3,5-dimethyl-2-methylidenehepta-3,5-dienyl]pentane-2,4-dione
SMILESC=C(CC(C(C)=O)C(C)=O)/C(C)=C(OC)\C(C)=C/C
InChIInChI=1S/C16H24O3/c1-8-10(2)16(19-7)12(4)11(3)9-15(13(5)17)14(6)18/h8,15H,3,9H2,1-2,4-7H3/b10-8-,16-12+
InChIKeySAQJFBGMGOROPY-XXNDDHLVSA-N
MW264.36 g/mol
LogP3.61
Rot. Bonds7

About 3-[(3E,5Z)-4-methoxy-3,5-dimethyl-2-methylidenehepta-3,5-dienyl]pentane-2,4-dione

3-[(3E,5Z)-4-methoxy-3,5-dimethyl-2-methylidenehepta-3,5-dienyl]pentane-2,4-dione (PubChem CID 130181446) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 3-[(3E,5Z)-4-methoxy-3,5-dimethyl-2-methylidenehepta-3,5-dienyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(3E,5Z)-4-methoxy-3,5-dimethyl-2-methylidenehepta-3,5-dienyl]pentane-2,4-dione
PubChem CID130181446
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name3-[(3E,5Z)-4-methoxy-3,5-dimethyl-2-methylidenehepta-3,5-dienyl]pentane-2,4-dione
SMILESC=C(CC(C(C)=O)C(C)=O)/C(C)=C(OC)\C(C)=C/C
InChIInChI=1S/C16H24O3/c1-8-10(2)16(19-7)12(4)11(3)9-15(13(5)17)14(6)18/h8,15H,3,9H2,1-2,4-7H3/b10-8-,16-12+
InChIKeySAQJFBGMGOROPY-XXNDDHLVSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-4-methoxy-3,5-dimethyl-2-methylidenehepta-3,5-dienyl]pentane-2,4-dione?
The IUPAC name of 3-[(3E,5Z)-4-methoxy-3,5-dimethyl-2-methylidenehepta-3,5-dienyl]pentane-2,4-dione (CID 130181446) is 3-[(3E,5Z)-4-methoxy-3,5-dimethyl-2-methylidenehepta-3,5-dienyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(3E,5Z)-4-methoxy-3,5-dimethyl-2-methylidenehepta-3,5-dienyl]pentane-2,4-dione?
The canonical SMILES for 3-[(3E,5Z)-4-methoxy-3,5-dimethyl-2-methylidenehepta-3,5-dienyl]pentane-2,4-dione is C=C(CC(C(C)=O)C(C)=O)/C(C)=C(OC)\C(C)=C/C.
What is the InChIKey of 3-[(3E,5Z)-4-methoxy-3,5-dimethyl-2-methylidenehepta-3,5-dienyl]pentane-2,4-dione?
The InChIKey is SAQJFBGMGOROPY-XXNDDHLVSA-N. The full InChI is InChI=1S/C16H24O3/c1-8-10(2)16(19-7)12(4)11(3)9-15(13(5)17)14(6)18/h8,15H,3,9H2,1-2,4-7H3/b10-8-,16-12+.
What are the key properties of 3-[(3E,5Z)-4-methoxy-3,5-dimethyl-2-methylidenehepta-3,5-dienyl]pentane-2,4-dione?
3-[(3E,5Z)-4-methoxy-3,5-dimethyl-2-methylidenehepta-3,5-dienyl]pentane-2,4-dione has a molecular weight of 264.36 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-4-methoxy-3,5-dimethyl-2-methylidenehepta-3,5-dienyl]pentane-2,4-dione is sourced from PubChem (CID 130181446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).