3-hydroxydodecanedioic acid

C12H22O5 — CID 16663321

IUPAC3-hydroxydodecanedioic acid
SMILESO=C(O)CCCCCCCCC(O)CC(=O)O
InChIInChI=1S/C12H22O5/c13-10(9-12(16)17)7-5-3-1-2-4-6-8-11(14)15/h10,13H,1-9H2,(H,14,15)(H,16,17)
InChIKeyFYVQCLGZFXHEGL-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.03
Rot. Bonds11

About 3-hydroxydodecanedioic acid

3-hydroxydodecanedioic acid (PubChem CID 16663321) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 3-hydroxydodecanedioic acid.

Molecular Properties

Compound Name3-hydroxydodecanedioic acid
PubChem CID16663321
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name3-hydroxydodecanedioic acid
SMILESO=C(O)CCCCCCCCC(O)CC(=O)O
InChIInChI=1S/C12H22O5/c13-10(9-12(16)17)7-5-3-1-2-4-6-8-11(14)15/h10,13H,1-9H2,(H,14,15)(H,16,17)
InChIKeyFYVQCLGZFXHEGL-UHFFFAOYSA-N
XLogP2.03
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxyheptadecanedioic acid
CID 23052244
3-hydroxyoctanedioic acid
CID 22328017
(3S)-3-hydroxyheptanedioic acid
CID 87737490
5-hydroxytridecanedioic acid
CID 139805426
dec-9-enoic acid;3-hydroxydec-9-enoic acid
CID 159851284
14-fluoro-13-hydroxytetradecanoic acid
CID 101029960
18,19-dihydroxynonadecanoic acid
CID 87167042
3-hydroxytetracosanoic acid
CID 5312781
27-hydroxynonacosanoic acid
CID 169277027
15-hydroxyheptadecanoic acid
CID 14454507
(9S)-9,18-dihydroxyoctadecanoic acid
CID 163000133
3,13-dihydroxytetradecanoic acid
CID 146242796

Frequently Asked Questions

What is the IUPAC name of 3-hydroxydodecanedioic acid?
The IUPAC name of 3-hydroxydodecanedioic acid (CID 16663321) is 3-hydroxydodecanedioic acid.
What is the SMILES notation for 3-hydroxydodecanedioic acid?
The canonical SMILES for 3-hydroxydodecanedioic acid is O=C(O)CCCCCCCCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxydodecanedioic acid?
The InChIKey is FYVQCLGZFXHEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c13-10(9-12(16)17)7-5-3-1-2-4-6-8-11(14)15/h10,13H,1-9H2,(H,14,15)(H,16,17).
What are the key properties of 3-hydroxydodecanedioic acid?
3-hydroxydodecanedioic acid has a molecular weight of 246.30 g/mol, XLogP of 2.03, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxydodecanedioic acid is sourced from PubChem (CID 16663321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).