2-(3-prop-2-enoyloxypropyl)butanedioic acid

C10H14O6 — CID 130234313

IUPAC2-(3-prop-2-enoyloxypropyl)butanedioic acid
SMILESC=CC(=O)OCCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O6/c1-2-9(13)16-5-3-4-7(10(14)15)6-8(11)12/h2,7H,1,3-6H2,(H,11,12)(H,14,15)
InChIKeyWLIVGKZSWFDOQX-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.67
Rot. Bonds8

About 2-(3-prop-2-enoyloxypropyl)butanedioic acid

2-(3-prop-2-enoyloxypropyl)butanedioic acid (PubChem CID 130234313) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-(3-prop-2-enoyloxypropyl)butanedioic acid.

Molecular Properties

Compound Name2-(3-prop-2-enoyloxypropyl)butanedioic acid
PubChem CID130234313
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name2-(3-prop-2-enoyloxypropyl)butanedioic acid
SMILESC=CC(=O)OCCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O6/c1-2-9(13)16-5-3-4-7(10(14)15)6-8(11)12/h2,7H,1,3-6H2,(H,11,12)(H,14,15)
InChIKeyWLIVGKZSWFDOQX-UHFFFAOYSA-N
XLogP0.67
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.67
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-(3-acetyloxypropyl)butanedioic acid
CID 10465956
2-(2-prop-2-enoylperoxyethyl)butanedioic acid
CID 87467812
3-(2-prop-2-enoyloxyethoxycarbonyl)henicosanoic acid
CID 101258108
(2S)-2-(4-ethenoxybutyl)butanedioic acid
CID 87754560
2-[2-(2-prop-2-enoyloxyethoxy)ethyl]hexanedioic acid
CID 172811544
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid
CID 175164546
(4-hydroxy-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 19429008
2-(2-but-2-enoyloxyethyl)butanedioic acid
CID 141431183

Frequently Asked Questions

What is the IUPAC name of 2-(3-prop-2-enoyloxypropyl)butanedioic acid?
The IUPAC name of 2-(3-prop-2-enoyloxypropyl)butanedioic acid (CID 130234313) is 2-(3-prop-2-enoyloxypropyl)butanedioic acid.
What is the SMILES notation for 2-(3-prop-2-enoyloxypropyl)butanedioic acid?
The canonical SMILES for 2-(3-prop-2-enoyloxypropyl)butanedioic acid is C=CC(=O)OCCCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(3-prop-2-enoyloxypropyl)butanedioic acid?
The InChIKey is WLIVGKZSWFDOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-2-9(13)16-5-3-4-7(10(14)15)6-8(11)12/h2,7H,1,3-6H2,(H,11,12)(H,14,15).
What are the key properties of 2-(3-prop-2-enoyloxypropyl)butanedioic acid?
2-(3-prop-2-enoyloxypropyl)butanedioic acid has a molecular weight of 230.22 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-prop-2-enoyloxypropyl)butanedioic acid is sourced from PubChem (CID 130234313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).