2,2-bis(prop-2-enyl)propanedioic acid

C9H12O4 — CID 10932091

IUPAC2,2-bis(prop-2-enyl)propanedioic acid
SMILESC=CCC(CC=C)(C(=O)O)C(=O)O
InChIInChI=1S/C9H12O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-4H,1-2,5-6H2,(H,10,11)(H,12,13)
InChIKeyVSJZBUJCPNVRET-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.29
Rot. Bonds6

About 2,2-bis(prop-2-enyl)propanedioic acid

2,2-bis(prop-2-enyl)propanedioic acid (PubChem CID 10932091) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2,2-bis(prop-2-enyl)propanedioic acid.

Molecular Properties

Compound Name2,2-bis(prop-2-enyl)propanedioic acid
PubChem CID10932091
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2,2-bis(prop-2-enyl)propanedioic acid
SMILESC=CCC(CC=C)(C(=O)O)C(=O)O
InChIInChI=1S/C9H12O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-4H,1-2,5-6H2,(H,10,11)(H,12,13)
InChIKeyVSJZBUJCPNVRET-UHFFFAOYSA-N
XLogP1.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Allylmalonic acid
CID 75748
Dimethyl diallylmalonate
CID 3084608
2-Ethyl-2-methylpent-4-enoic acid
CID 53446030
Cyclopent-3-ene-1,1-dicarboxylic acid
CID 274420
2,2-Di(3-butenyl)malonic acid
CID 373309
2-Allyl-2-(1-butenyl)malonic acid
CID 5932723
2-Ethoxycarbonyl-2-ethylpent-4-enoic acid
CID 87995224
Ethyl(prop-2-en-1-yl)propanedioic acid
CID 297237
2-Methoxycarbonyl-2-prop-2-ynylpent-4-enoic acid
CID 102175682
2-Allyl-2-(2-bromoallyl)malonic acid
CID 129764384
(2S)-2-ethoxycarbonyl-2-methylpent-4-enoic acid
CID 134972308
2,2-Bis(3-fluoroprop-2-enyl)propanedioic acid
CID 156628555

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enyl)propanedioic acid?
The IUPAC name of 2,2-bis(prop-2-enyl)propanedioic acid (CID 10932091) is 2,2-bis(prop-2-enyl)propanedioic acid.
What is the SMILES notation for 2,2-bis(prop-2-enyl)propanedioic acid?
The canonical SMILES for 2,2-bis(prop-2-enyl)propanedioic acid is C=CCC(CC=C)(C(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis(prop-2-enyl)propanedioic acid?
The InChIKey is VSJZBUJCPNVRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-4H,1-2,5-6H2,(H,10,11)(H,12,13).
What are the key properties of 2,2-bis(prop-2-enyl)propanedioic acid?
2,2-bis(prop-2-enyl)propanedioic acid has a molecular weight of 184.19 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enyl)propanedioic acid is sourced from PubChem (CID 10932091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).