dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate

C19H32O4 — CID 132558712

IUPACdihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
SMILESCCCCCCOC(=O)/C=C(C)\C=C\C(=O)OCCCCCC
InChIInChI=1S/C19H32O4/c1-4-6-8-10-14-22-18(20)13-12-17(3)16-19(21)23-15-11-9-7-5-2/h12-13,16H,4-11,14-15H2,1-3H3/b13-12+,17-16-
InChIKeyYMCJUQFARQLEPR-HQEWTDLPSA-N
MW324.46 g/mol
LogP4.74
Rot. Bonds13

About dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate

dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate (PubChem CID 132558712) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate.

Molecular Properties

Compound Namedihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
PubChem CID132558712
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namedihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
SMILESCCCCCCOC(=O)/C=C(C)\C=C\C(=O)OCCCCCC
InChIInChI=1S/C19H32O4/c1-4-6-8-10-14-22-18(20)13-12-17(3)16-19(21)23-15-11-9-7-5-2/h12-13,16H,4-11,14-15H2,1-3H3/b13-12+,17-16-
InChIKeyYMCJUQFARQLEPR-HQEWTDLPSA-N
XLogP4.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate 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-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
diheptyl but-2-enedioate;ethene
CID 173308008
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
heptyl (Z)-4-amino-4-oxobut-2-enoate
CID 139644348

Frequently Asked Questions

What is the IUPAC name of dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate?
The IUPAC name of dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate (CID 132558712) is dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate.
What is the SMILES notation for dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate?
The canonical SMILES for dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate is CCCCCCOC(=O)/C=C(C)\C=C\C(=O)OCCCCCC.
What is the InChIKey of dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate?
The InChIKey is YMCJUQFARQLEPR-HQEWTDLPSA-N. The full InChI is InChI=1S/C19H32O4/c1-4-6-8-10-14-22-18(20)13-12-17(3)16-19(21)23-15-11-9-7-5-2/h12-13,16H,4-11,14-15H2,1-3H3/b13-12+,17-16-.
What are the key properties of dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate?
dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate has a molecular weight of 324.46 g/mol, XLogP of 4.74, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate is sourced from PubChem (CID 132558712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).