[(E)-6,7-dihydroxy-3,6-dimethyl-1-phenylhept-2-en-4-yl] acetate

C17H24O4 — CID 15321599

IUPAC[(E)-6,7-dihydroxy-3,6-dimethyl-1-phenylhept-2-en-4-yl] acetate
SMILESCC(=O)OC(CC(C)(O)CO)/C(C)=C/Cc1ccccc1
InChIInChI=1S/C17H24O4/c1-13(9-10-15-7-5-4-6-8-15)16(21-14(2)19)11-17(3,20)12-18/h4-9,16,18,20H,10-12H2,1-3H3/b13-9+
InChIKeyPUFGWJFNOVUTMV-UKTHLTGXSA-N
MW292.38 g/mol
LogP2.24
Rot. Bonds7

About [(E)-6,7-dihydroxy-3,6-dimethyl-1-phenylhept-2-en-4-yl] acetate

[(E)-6,7-dihydroxy-3,6-dimethyl-1-phenylhept-2-en-4-yl] acetate (PubChem CID 15321599) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(E)-6,7-dihydroxy-3,6-dimethyl-1-phenylhept-2-en-4-yl] acetate.

Molecular Properties

Compound Name[(E)-6,7-dihydroxy-3,6-dimethyl-1-phenylhept-2-en-4-yl] acetate
PubChem CID15321599
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(E)-6,7-dihydroxy-3,6-dimethyl-1-phenylhept-2-en-4-yl] acetate
SMILESCC(=O)OC(CC(C)(O)CO)/C(C)=C/Cc1ccccc1
InChIInChI=1S/C17H24O4/c1-13(9-10-15-7-5-4-6-8-15)16(21-14(2)19)11-17(3,20)12-18/h4-9,16,18,20H,10-12H2,1-3H3/b13-9+
InChIKeyPUFGWJFNOVUTMV-UKTHLTGXSA-N
XLogP2.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-6,7-dihydroxy-3,6-dimethyl-1-phenylhept-2-en-4-yl] acetate?
The IUPAC name of [(E)-6,7-dihydroxy-3,6-dimethyl-1-phenylhept-2-en-4-yl] acetate (CID 15321599) is [(E)-6,7-dihydroxy-3,6-dimethyl-1-phenylhept-2-en-4-yl] acetate.
What is the SMILES notation for [(E)-6,7-dihydroxy-3,6-dimethyl-1-phenylhept-2-en-4-yl] acetate?
The canonical SMILES for [(E)-6,7-dihydroxy-3,6-dimethyl-1-phenylhept-2-en-4-yl] acetate is CC(=O)OC(CC(C)(O)CO)/C(C)=C/Cc1ccccc1.
What is the InChIKey of [(E)-6,7-dihydroxy-3,6-dimethyl-1-phenylhept-2-en-4-yl] acetate?
The InChIKey is PUFGWJFNOVUTMV-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H24O4/c1-13(9-10-15-7-5-4-6-8-15)16(21-14(2)19)11-17(3,20)12-18/h4-9,16,18,20H,10-12H2,1-3H3/b13-9+.
What are the key properties of [(E)-6,7-dihydroxy-3,6-dimethyl-1-phenylhept-2-en-4-yl] acetate?
[(E)-6,7-dihydroxy-3,6-dimethyl-1-phenylhept-2-en-4-yl] acetate has a molecular weight of 292.38 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6,7-dihydroxy-3,6-dimethyl-1-phenylhept-2-en-4-yl] acetate is sourced from PubChem (CID 15321599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).