(E)-4-[(3R)-3,4-di(propanoyloxy)butoxy]-4-oxobut-2-enoic acid

C14H20O8 — CID 162351983

IUPAC(E)-4-[(3R)-3,4-di(propanoyloxy)butoxy]-4-oxobut-2-enoic acid
SMILESCCC(=O)OC[C@@H](CCOC(=O)/C=C/C(=O)O)OC(=O)CC
InChIInChI=1S/C14H20O8/c1-3-12(17)21-9-10(22-13(18)4-2)7-8-20-14(19)6-5-11(15)16/h5-6,10H,3-4,7-9H2,1-2H3,(H,15,16)/b6-5+/t10-/m1/s1
InChIKeyFGVYPOQSKZIXET-BRAIEQGRSA-N
MW316.31 g/mol
LogP0.84
Rot. Bonds10

About (E)-4-[(3R)-3,4-di(propanoyloxy)butoxy]-4-oxobut-2-enoic acid

(E)-4-[(3R)-3,4-di(propanoyloxy)butoxy]-4-oxobut-2-enoic acid (PubChem CID 162351983) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is (E)-4-[(3R)-3,4-di(propanoyloxy)butoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3R)-3,4-di(propanoyloxy)butoxy]-4-oxobut-2-enoic acid
PubChem CID162351983
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Name(E)-4-[(3R)-3,4-di(propanoyloxy)butoxy]-4-oxobut-2-enoic acid
SMILESCCC(=O)OC[C@@H](CCOC(=O)/C=C/C(=O)O)OC(=O)CC
InChIInChI=1S/C14H20O8/c1-3-12(17)21-9-10(22-13(18)4-2)7-8-20-14(19)6-5-11(15)16/h5-6,10H,3-4,7-9H2,1-2H3,(H,15,16)/b6-5+/t10-/m1/s1
InChIKeyFGVYPOQSKZIXET-BRAIEQGRSA-N
XLogP0.84
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[(3R)-3,4-di(propanoyloxy)butoxy]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(4-hydroxy-2-propanoyloxybutyl) propanoate
CID 54419057
3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate
CID 162076358
(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid
CID 88825768
2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate
CID 160690637
2,3-di(propanoyloxy)propyl 2-methylpropanoate
CID 121433991
(E)-4-(1-dodecanoyloxy-5-oxohexadecan-2-yl)oxy-4-oxobut-2-enoic acid
CID 168838944
4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid
CID 91078384
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(E)-4-(2-ethylbutoxy)-4-oxobut-2-enoic acid
CID 88825906
methyl 3,4-di(propanoyloxy)butanoate
CID 139957469
2-methylpropyl 3,4-di(propanoyloxy)butanoate
CID 139957342
4-O-[2,3-di(tetradecanoyloxy)propyl] 1-O-(2-hydroxyethyl) (E)-but-2-enedioate
CID 153438712

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3R)-3,4-di(propanoyloxy)butoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3R)-3,4-di(propanoyloxy)butoxy]-4-oxobut-2-enoic acid (CID 162351983) is (E)-4-[(3R)-3,4-di(propanoyloxy)butoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3R)-3,4-di(propanoyloxy)butoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3R)-3,4-di(propanoyloxy)butoxy]-4-oxobut-2-enoic acid is CCC(=O)OC[C@@H](CCOC(=O)/C=C/C(=O)O)OC(=O)CC.
What is the InChIKey of (E)-4-[(3R)-3,4-di(propanoyloxy)butoxy]-4-oxobut-2-enoic acid?
The InChIKey is FGVYPOQSKZIXET-BRAIEQGRSA-N. The full InChI is InChI=1S/C14H20O8/c1-3-12(17)21-9-10(22-13(18)4-2)7-8-20-14(19)6-5-11(15)16/h5-6,10H,3-4,7-9H2,1-2H3,(H,15,16)/b6-5+/t10-/m1/s1.
What are the key properties of (E)-4-[(3R)-3,4-di(propanoyloxy)butoxy]-4-oxobut-2-enoic acid?
(E)-4-[(3R)-3,4-di(propanoyloxy)butoxy]-4-oxobut-2-enoic acid has a molecular weight of 316.31 g/mol, XLogP of 0.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3R)-3,4-di(propanoyloxy)butoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 162351983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).