2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one

C14H18O3 — CID 88747300

IUPAC2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one
SMILESC=CC(OC(C=C)C(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C14H18O3/c1-7-11(13(15)9(3)4)17-12(8-2)14(16)10(5)6/h7-8,11-12H,1-3,5H2,4,6H3
InChIKeyZZEYKXYRYHQKCN-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.40
Rot. Bonds8

About 2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one

2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one (PubChem CID 88747300) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one.

Molecular Properties

Compound Name2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one
PubChem CID88747300
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one
SMILESC=CC(OC(C=C)C(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C14H18O3/c1-7-11(13(15)9(3)4)17-12(8-2)14(16)10(5)6/h7-8,11-12H,1-3,5H2,4,6H3
InChIKeyZZEYKXYRYHQKCN-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(2-methylprop-2-enoyloxy)prop-2-enoxy]prop-2-enyl 2-methylprop-2-enoate
CID 87514623
hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)
CID 157464635
2-propan-2-yloxybut-3-enoic acid
CID 14067221
but-3-en-2-one;methane;3-methylbut-3-en-2-one
CID 159829669
ethenol;2-methylprop-2-enamide
CID 87880771
3-methylbut-3-en-2-one;prop-2-enal
CID 118509414
2-ethoxybut-3-enoate
CID 22378460
4-amino-2-methylhepta-1,6-dien-3-one
CID 116606914
(4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate
CID 87670919
2-(1-hydroxyprop-2-enoxy)but-3-enoic acid
CID 87617356
2-bromo-4-methyl-3-oxopent-4-enal
CID 173102205
1,1-diethoxy-3-methylbut-3-en-2-one
CID 79495451

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one?
The IUPAC name of 2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one (CID 88747300) is 2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one.
What is the SMILES notation for 2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one?
The canonical SMILES for 2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one is C=CC(OC(C=C)C(=O)C(=C)C)C(=O)C(=C)C.
What is the InChIKey of 2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one?
The InChIKey is ZZEYKXYRYHQKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-7-11(13(15)9(3)4)17-12(8-2)14(16)10(5)6/h7-8,11-12H,1-3,5H2,4,6H3.
What are the key properties of 2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one?
2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one has a molecular weight of 234.29 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one is sourced from PubChem (CID 88747300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).