(1,12-13C2)dodecanoic acid

C12H24O2 — CID 71308916

IUPAC(1,12-13C2)dodecanoic acid
SMILES[13CH3]CCCCCCCCCC[13C](=O)O
InChIInChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/i1+1,12+1
InChIKeyPOULHZVOKOAJMA-WVMORIOASA-N
MW202.31 g/mol
LogP3.99
Rot. Bonds10

About (1,12-13C2)dodecanoic acid

(1,12-13C2)dodecanoic acid (PubChem CID 71308916) has the molecular formula C12H24O2 and a molecular weight of 202.31 g/mol. Its IUPAC name is (1,12-13C2)dodecanoic acid.

Molecular Properties

Compound Name(1,12-13C2)dodecanoic acid
PubChem CID71308916
Molecular FormulaC12H24O2
Molecular Weight202.31 g/mol
Exact Mass202.18
IUPAC Name(1,12-13C2)dodecanoic acid
SMILES[13CH3]CCCCCCCCCC[13C](=O)O
InChIInChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/i1+1,12+1
InChIKeyPOULHZVOKOAJMA-WVMORIOASA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of (1,12-13C2)dodecanoic acid?
The IUPAC name of (1,12-13C2)dodecanoic acid (CID 71308916) is (1,12-13C2)dodecanoic acid.
What is the SMILES notation for (1,12-13C2)dodecanoic acid?
The canonical SMILES for (1,12-13C2)dodecanoic acid is [13CH3]CCCCCCCCCC[13C](=O)O.
What is the InChIKey of (1,12-13C2)dodecanoic acid?
The InChIKey is POULHZVOKOAJMA-WVMORIOASA-N. The full InChI is InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/i1+1,12+1.
What are the key properties of (1,12-13C2)dodecanoic acid?
(1,12-13C2)dodecanoic acid has a molecular weight of 202.31 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,12-13C2)dodecanoic acid is sourced from PubChem (CID 71308916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).