CID 131873910

C6H9O4 — CID 131873910

IUPAC—
SMILESC[CH]CC(C(=O)O)C(=O)O
InChIInChI=1S/C6H9O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,3H2,1H3,(H,7,8)(H,9,10)
InChIKeyKOLWTKZAEMTOAW-UHFFFAOYSA-N
MW145.13 g/mol
LogP0.39
Rot. Bonds4

About CID 131873910

CID 131873910 (PubChem CID 131873910) has the molecular formula C6H9O4 and a molecular weight of 145.13 g/mol.

Molecular Properties

Compound NameCID 131873910
PubChem CID131873910
Molecular FormulaC6H9O4
Molecular Weight145.13 g/mol
Exact Mass145.05
IUPAC Name—
SMILESC[CH]CC(C(=O)O)C(=O)O
InChIInChI=1S/C6H9O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,3H2,1H3,(H,7,8)(H,9,10)
InChIKeyKOLWTKZAEMTOAW-UHFFFAOYSA-N
XLogP0.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.13
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-prop-1-en-2-ylhex-4-enoic acid
CID 141270650
(Z,2S)-2-aminohex-4-enoic acid
CID 91998876
2-bromohex-4-enoic acid
CID 57026294
(E,2R)-2-ethylhex-4-enoic acid
CID 11579146
2-[(Z)-oct-2-enyl]propanedioic acid
CID 156873558
(E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid
CID 20820807
2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid
CID 172893227
2-[(E)-nonadec-2-enyl]propanedioic acid
CID 156873698
2-[(E)-dec-2-enyl]propanedioic acid
CID 156873573
(E)-2,4-dimethyloct-6-enoic acid
CID 155168823
(Z)-2-propylhex-4-enoic acid
CID 59965143
(Z)-2,7-diaminooct-4-enedioic acid
CID 90205978

Frequently Asked Questions

What is the IUPAC name of CID 131873910?
The IUPAC name of CID 131873910 (CID 131873910) is not available.
What is the SMILES notation for CID 131873910?
The canonical SMILES for CID 131873910 is C[CH]CC(C(=O)O)C(=O)O.
What is the InChIKey of CID 131873910?
The InChIKey is KOLWTKZAEMTOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,3H2,1H3,(H,7,8)(H,9,10).
What are the key properties of CID 131873910?
CID 131873910 has a molecular weight of 145.13 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131873910 is sourced from PubChem (CID 131873910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).