4-O-acetyl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate

C9H12O6 — CID 174432710

IUPAC4-O-acetyl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate
SMILESCC(=O)OC(=O)/C=C\C(=O)OCCCO
InChIInChI=1S/C9H12O6/c1-7(11)15-9(13)4-3-8(12)14-6-2-5-10/h3-4,10H,2,5-6H2,1H3/b4-3-
InChIKeyKPMDBJDEXBLNQU-ARJAWSKDSA-N
MW216.19 g/mol
LogP-0.44
Rot. Bonds5

About 4-O-acetyl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate

4-O-acetyl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate (PubChem CID 174432710) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 4-O-acetyl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-acetyl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate
PubChem CID174432710
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name4-O-acetyl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate
SMILESCC(=O)OC(=O)/C=C\C(=O)OCCCO
InChIInChI=1S/C9H12O6/c1-7(11)15-9(13)4-3-8(12)14-6-2-5-10/h3-4,10H,2,5-6H2,1H3/b4-3-
InChIKeyKPMDBJDEXBLNQU-ARJAWSKDSA-N
XLogP-0.44
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetyl acetate;3-hydroxypropyl prop-2-enoate
CID 146356068
1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
CID 54364251
4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
CID 54424578
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
(Z)-4-(10-hydroxydecoxy)-4-oxobut-2-enoic acid
CID 175609244
bis(2-hydroxyethyl) (E)-but-2-enedioate
CID 14094562
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate
CID 155095280
CID 57489595
CID 57489595
bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768

Frequently Asked Questions

What is the IUPAC name of 4-O-acetyl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate?
The IUPAC name of 4-O-acetyl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate (CID 174432710) is 4-O-acetyl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-acetyl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate?
The canonical SMILES for 4-O-acetyl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate is CC(=O)OC(=O)/C=C\C(=O)OCCCO.
What is the InChIKey of 4-O-acetyl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate?
The InChIKey is KPMDBJDEXBLNQU-ARJAWSKDSA-N. The full InChI is InChI=1S/C9H12O6/c1-7(11)15-9(13)4-3-8(12)14-6-2-5-10/h3-4,10H,2,5-6H2,1H3/b4-3-.
What are the key properties of 4-O-acetyl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate?
4-O-acetyl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate has a molecular weight of 216.19 g/mol, XLogP of -0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-acetyl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate is sourced from PubChem (CID 174432710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).