1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate

C14H22O6 — CID 178064848

IUPAC1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
SMILESC/C(=C\C=C(/C)C(=O)OCCCCO)C(=O)OCCO
InChIInChI=1S/C14H22O6/c1-11(13(17)19-9-4-3-7-15)5-6-12(2)14(18)20-10-8-16/h5-6,15-16H,3-4,7-10H2,1-2H3/b11-5+,12-6+
InChIKeyOFQQHSULVAMMLJ-YDWXAUTNSA-N
MW286.32 g/mol
LogP0.73
Rot. Bonds9

About 1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate

1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate (PubChem CID 178064848) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate.

Molecular Properties

Compound Name1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
PubChem CID178064848
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
SMILESC/C(=C\C=C(/C)C(=O)OCCCCO)C(=O)OCCO
InChIInChI=1S/C14H22O6/c1-11(13(17)19-9-4-3-7-15)5-6-12(2)14(18)20-10-8-16/h5-6,15-16H,3-4,7-10H2,1-2H3/b11-5+,12-6+
InChIKeyOFQQHSULVAMMLJ-YDWXAUTNSA-N
XLogP0.73
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-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

(Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid
CID 174918745
4-hydroxybutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 87803089
azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride
CID 173093194
1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 139804937
2-hydroxyethyl 2-methylpent-2-enoate
CID 137318053
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate
CID 174660347
2-hydroxyethyl 5-cyano-2-methylpenta-2,4-dienoate
CID 57201515
2-hydroxyethyl 3-ethoxy-2-methylprop-2-enoate
CID 173011903
6-(7-hydroxy-2-methylhept-2-enoyl)oxy-2-methylhex-2-enoic acid
CID 57086518
3-hydroxypropyl 2-methylhex-2-enoate
CID 139671823
2-hydroxyethyl 2-methylhept-2-enoate
CID 154084583

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate?
The IUPAC name of 1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate (CID 178064848) is 1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate.
What is the SMILES notation for 1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate?
The canonical SMILES for 1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate is C/C(=C\C=C(/C)C(=O)OCCCCO)C(=O)OCCO.
What is the InChIKey of 1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate?
The InChIKey is OFQQHSULVAMMLJ-YDWXAUTNSA-N. The full InChI is InChI=1S/C14H22O6/c1-11(13(17)19-9-4-3-7-15)5-6-12(2)14(18)20-10-8-16/h5-6,15-16H,3-4,7-10H2,1-2H3/b11-5+,12-6+.
What are the key properties of 1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate?
1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate has a molecular weight of 286.32 g/mol, XLogP of 0.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate is sourced from PubChem (CID 178064848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).