3-[(Z)-prop-1-enyl]pentanedioic acid

C8H12O4 — CID 71480946

IUPAC3-[(Z)-prop-1-enyl]pentanedioic acid
SMILESC/C=C\C(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H12O4/c1-2-3-6(4-7(9)10)5-8(11)12/h2-3,6H,4-5H2,1H3,(H,9,10)(H,11,12)/b3-2-
InChIKeyMZNNPGRTALKBID-IHWYPQMZSA-N
MW172.18 g/mol
LogP1.13
Rot. Bonds5

About 3-[(Z)-prop-1-enyl]pentanedioic acid

3-[(Z)-prop-1-enyl]pentanedioic acid (PubChem CID 71480946) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-[(Z)-prop-1-enyl]pentanedioic acid.

Molecular Properties

Compound Name3-[(Z)-prop-1-enyl]pentanedioic acid
PubChem CID71480946
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3-[(Z)-prop-1-enyl]pentanedioic acid
SMILESC/C=C\C(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H12O4/c1-2-3-6(4-7(9)10)5-8(11)12/h2-3,6H,4-5H2,1H3,(H,9,10)(H,11,12)/b3-2-
InChIKeyMZNNPGRTALKBID-IHWYPQMZSA-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-Isopropenylpentanedioic acid
CID 71586903
(3Z)-2-Propylpent-3-enoic acid
CID 24892812
(3E)-2-propylpent-3-enoic acid
CID 6439747
(4E)-2-ethylhex-4-enoic acid
CID 12923897
Cyclohex-4-ene-1,3-dicarboxylic acid
CID 297208
3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid
CID 101414422
(E)-8-methylnon-5-enoic acid
CID 13887175
trans-7-Methyl-5-octenoic acid
CID 6442575
3-[(E)-prop-1-enyl]pentanedioic acid
CID 71480945
4-(Methoxycarbonyl)cyclopent-2-ene-1-carboxylic acid
CID 85290651
rac-(1R,4S)-4-(methoxycarbonyl)cyclopent-2-ene-1-carboxylic acid
CID 145913151
(Z,2R,4S)-2,4-dimethylhept-5-enoic acid
CID 134872506

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-prop-1-enyl]pentanedioic acid?
The IUPAC name of 3-[(Z)-prop-1-enyl]pentanedioic acid (CID 71480946) is 3-[(Z)-prop-1-enyl]pentanedioic acid.
What is the SMILES notation for 3-[(Z)-prop-1-enyl]pentanedioic acid?
The canonical SMILES for 3-[(Z)-prop-1-enyl]pentanedioic acid is C/C=C\C(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-[(Z)-prop-1-enyl]pentanedioic acid?
The InChIKey is MZNNPGRTALKBID-IHWYPQMZSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-3-6(4-7(9)10)5-8(11)12/h2-3,6H,4-5H2,1H3,(H,9,10)(H,11,12)/b3-2-.
What are the key properties of 3-[(Z)-prop-1-enyl]pentanedioic acid?
3-[(Z)-prop-1-enyl]pentanedioic 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-[(Z)-prop-1-enyl]pentanedioic acid is sourced from PubChem (CID 71480946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).