[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate

C16H18O6 — CID 134156123

IUPAC[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=C/C(=O)CC(C)=O)cc(OC)c1OC(C)=O
InChIInChI=1S/C16H18O6/c1-10(17)7-13(19)6-5-12-8-14(20-3)16(22-11(2)18)15(9-12)21-4/h5-6,8-9H,7H2,1-4H3/b6-5+
InChIKeyFPSPUSNXFDCBCH-AATRIKPKSA-N
MW306.31 g/mol
LogP2.19
Rot. Bonds7

About [4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate

[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 134156123) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is [4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate
PubChem CID134156123
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=C/C(=O)CC(C)=O)cc(OC)c1OC(C)=O
InChIInChI=1S/C16H18O6/c1-10(17)7-13(19)6-5-12-8-14(20-3)16(22-11(2)18)15(9-12)21-4/h5-6,8-9H,7H2,1-4H3/b6-5+
InChIKeyFPSPUSNXFDCBCH-AATRIKPKSA-N
XLogP2.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 123248209
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 90287761
(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid
CID 10743045
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 118722821
(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
[2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate
CID 154049010
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate (CID 134156123) is [4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate is COc1cc(/C=C/C(=O)CC(C)=O)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate?
The InChIKey is FPSPUSNXFDCBCH-AATRIKPKSA-N. The full InChI is InChI=1S/C16H18O6/c1-10(17)7-13(19)6-5-12-8-14(20-3)16(22-11(2)18)15(9-12)21-4/h5-6,8-9H,7H2,1-4H3/b6-5+.
What are the key properties of [4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate?
[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 306.31 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 134156123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).