(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione

C17H22O5 — CID 134518332

IUPAC(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione
SMILESCCCC(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)C(C)=O
InChIInChI=1S/C17H22O5/c1-6-7-14(19)13(11(2)18)8-12-9-15(20-3)17(22-5)16(10-12)21-4/h8-10H,6-7H2,1-5H3/b13-8+
InChIKeyMZVDMSFQBBERHC-MDWZMJQESA-N
MW306.36 g/mol
LogP3.05
Rot. Bonds8

About (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione

(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione (PubChem CID 134518332) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione.

Molecular Properties

Compound Name(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione
PubChem CID134518332
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione
SMILESCCCC(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)C(C)=O
InChIInChI=1S/C17H22O5/c1-6-7-14(19)13(11(2)18)8-12-9-15(20-3)17(22-5)16(10-12)21-4/h8-10H,6-7H2,1-5H3/b13-8+
InChIKeyMZVDMSFQBBERHC-MDWZMJQESA-N
XLogP3.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate
CID 69098741
propyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate
CID 25012932
[2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate
CID 54447200
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 123132176
(Z)-N-methyl-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-amine
CID 142155659
diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
CID 177384775
2-acetamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2740034
diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate
CID 19937041
methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71335673
(Z)-N,N-diethyl-2,3-bis(3,4,5-trimethoxyphenyl)prop-2-en-1-amine
CID 21446850
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione?
The IUPAC name of (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione (CID 134518332) is (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione.
What is the SMILES notation for (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione?
The canonical SMILES for (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione is CCCC(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)C(C)=O.
What is the InChIKey of (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione?
The InChIKey is MZVDMSFQBBERHC-MDWZMJQESA-N. The full InChI is InChI=1S/C17H22O5/c1-6-7-14(19)13(11(2)18)8-12-9-15(20-3)17(22-5)16(10-12)21-4/h8-10H,6-7H2,1-5H3/b13-8+.
What are the key properties of (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione?
(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione has a molecular weight of 306.36 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione is sourced from PubChem (CID 134518332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).