bis(3-hydroxyhexyl) but-2-enedioate

C16H28O6 — CID 173404928

IUPACbis(3-hydroxyhexyl) but-2-enedioate
SMILESCCCC(O)CCOC(=O)C=CC(=O)OCCC(O)CCC
InChIInChI=1S/C16H28O6/c1-3-5-13(17)9-11-21-15(19)7-8-16(20)22-12-10-14(18)6-4-2/h7-8,13-14,17-18H,3-6,9-12H2,1-2H3
InChIKeyQUZIBNPKHSGBLJ-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.73
Rot. Bonds12

About bis(3-hydroxyhexyl) but-2-enedioate

bis(3-hydroxyhexyl) but-2-enedioate (PubChem CID 173404928) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is bis(3-hydroxyhexyl) but-2-enedioate.

Molecular Properties

Compound Namebis(3-hydroxyhexyl) but-2-enedioate
PubChem CID173404928
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Namebis(3-hydroxyhexyl) but-2-enedioate
SMILESCCCC(O)CCOC(=O)C=CC(=O)OCCC(O)CCC
InChIInChI=1S/C16H28O6/c1-3-5-13(17)9-11-21-15(19)7-8-16(20)22-12-10-14(18)6-4-2/h7-8,13-14,17-18H,3-6,9-12H2,1-2H3
InChIKeyQUZIBNPKHSGBLJ-UHFFFAOYSA-N
XLogP1.73
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate
CID 175166469
1-O-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate
CID 141044787
bis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride
CID 175016414
3-hydroxyheptadecyl prop-2-enoate
CID 89438234
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
4-hydroxyheptyl 2-hydroxypropanoate
CID 91538962
2-[ethyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate
CID 102116758
CID 57489595
CID 57489595
bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate
CID 91705591
bis(4-ethylhexyl) (E)-but-2-enedioate
CID 141414429
bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
3-hydroxyhexyl 2-(chloromethyl)prop-2-enoate
CID 57064243

Frequently Asked Questions

What is the IUPAC name of bis(3-hydroxyhexyl) but-2-enedioate?
The IUPAC name of bis(3-hydroxyhexyl) but-2-enedioate (CID 173404928) is bis(3-hydroxyhexyl) but-2-enedioate.
What is the SMILES notation for bis(3-hydroxyhexyl) but-2-enedioate?
The canonical SMILES for bis(3-hydroxyhexyl) but-2-enedioate is CCCC(O)CCOC(=O)C=CC(=O)OCCC(O)CCC.
What is the InChIKey of bis(3-hydroxyhexyl) but-2-enedioate?
The InChIKey is QUZIBNPKHSGBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-3-5-13(17)9-11-21-15(19)7-8-16(20)22-12-10-14(18)6-4-2/h7-8,13-14,17-18H,3-6,9-12H2,1-2H3.
What are the key properties of bis(3-hydroxyhexyl) but-2-enedioate?
bis(3-hydroxyhexyl) but-2-enedioate has a molecular weight of 316.39 g/mol, XLogP of 1.73, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-hydroxyhexyl) but-2-enedioate is sourced from PubChem (CID 173404928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).