3-prop-1-en-2-ylpentanedioic acid

C8H12O4 — CID 71586903

IUPAC3-prop-1-en-2-ylpentanedioic acid
SMILESC=C(C)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H12O4/c1-5(2)6(3-7(9)10)4-8(11)12/h6H,1,3-4H2,2H3,(H,9,10)(H,11,12)
InChIKeyPULOWZXUQOLRBK-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.13
Rot. Bonds5

About 3-prop-1-en-2-ylpentanedioic acid

3-prop-1-en-2-ylpentanedioic acid (PubChem CID 71586903) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-prop-1-en-2-ylpentanedioic acid.

Molecular Properties

Compound Name3-prop-1-en-2-ylpentanedioic acid
PubChem CID71586903
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3-prop-1-en-2-ylpentanedioic acid
SMILESC=C(C)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H12O4/c1-5(2)6(3-7(9)10)4-8(11)12/h6H,1,3-4H2,2H3,(H,9,10)(H,11,12)
InChIKeyPULOWZXUQOLRBK-UHFFFAOYSA-N
XLogP1.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-prop-1-enyl]pentanedioic acid
CID 71480945
2-Isopropenyl-pentanedioic acid
CID 90964828
3,4-Dimethylpent-4-enoic acid
CID 13130359
3-(1-Fluorohexa-1,2,3,4,5-pentaenyl)pentanedioic acid
CID 20746112
(3R)-3,4-dimethylpent-4-enoic acid
CID 55299638
3-Prop-2-enylpentanedioic acid
CID 12182862
3-[(Z)-prop-1-enyl]pentanedioic acid
CID 71480946
3-(Carboxymethyl)-2-methylidenepentanedioic acid
CID 20849636
(3S)-4-methyl-3-(2-oxoethyl)pent-4-enoic acid
CID 53235831
3-(Prop-1-en-2-yl)hexanedioic acid
CID 71356674
(3S)-3-prop-1-en-2-ylhept-5-ynoic acid
CID 138976992
2,2-Dimethyl-3-methylidenepentanedioic acid
CID 162417910

Frequently Asked Questions

What is the IUPAC name of 3-prop-1-en-2-ylpentanedioic acid?
The IUPAC name of 3-prop-1-en-2-ylpentanedioic acid (CID 71586903) is 3-prop-1-en-2-ylpentanedioic acid.
What is the SMILES notation for 3-prop-1-en-2-ylpentanedioic acid?
The canonical SMILES for 3-prop-1-en-2-ylpentanedioic acid is C=C(C)C(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-prop-1-en-2-ylpentanedioic acid?
The InChIKey is PULOWZXUQOLRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(2)6(3-7(9)10)4-8(11)12/h6H,1,3-4H2,2H3,(H,9,10)(H,11,12).
What are the key properties of 3-prop-1-en-2-ylpentanedioic acid?
3-prop-1-en-2-ylpentanedioic acid has a molecular weight of 172.18 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-1-en-2-ylpentanedioic acid is sourced from PubChem (CID 71586903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).