(Z,3S)-3-methyldodec-5-enoic acid

C13H24O2 — CID 169492038

IUPAC(Z,3S)-3-methyldodec-5-enoic acid
SMILESCCCCCC/C=C\C[C@H](C)CC(=O)O
InChIInChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-12(2)11-13(14)15/h8-9,12H,3-7,10-11H2,1-2H3,(H,14,15)/b9-8-/t12-/m0/s1
InChIKeyTWLSFPVFHKAYFT-LAUAKBEESA-N
MW212.33 g/mol
LogP4.01
Rot. Bonds9

About (Z,3S)-3-methyldodec-5-enoic acid

(Z,3S)-3-methyldodec-5-enoic acid (PubChem CID 169492038) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (Z,3S)-3-methyldodec-5-enoic acid.

Molecular Properties

Compound Name(Z,3S)-3-methyldodec-5-enoic acid
PubChem CID169492038
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(Z,3S)-3-methyldodec-5-enoic acid
SMILESCCCCCC/C=C\C[C@H](C)CC(=O)O
InChIInChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-12(2)11-13(14)15/h8-9,12H,3-7,10-11H2,1-2H3,(H,14,15)/b9-8-/t12-/m0/s1
InChIKeyTWLSFPVFHKAYFT-LAUAKBEESA-N
XLogP4.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyloctadec-9-enoic acid
CID 57233638
(Z)-3-methyloctadec-9-enoic acid
CID 158151977
3-hydroxytetradec-5-enoic acid
CID 73443469
(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
CID 98067241
2-[(2E,9E)-hexadeca-2,9-dienyl]butanedioic acid
CID 101278130
2-pentadec-2-enylbutanedioic acid
CID 54072439
2-pentacos-2-enylbutanedioic acid
CID 139984745
(Z)-9-methylheptadec-6-enoic acid
CID 52921788
CID 170844575
CID 170844575
2-[(E)-nonadec-2-enyl]propanedioic acid
CID 156873698
2-[(E)-dec-2-enyl]propanedioic acid
CID 156873573
3,5-dihydroxytetradec-7-enoic acid
CID 54529529

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-3-methyldodec-5-enoic acid?
The IUPAC name of (Z,3S)-3-methyldodec-5-enoic acid (CID 169492038) is (Z,3S)-3-methyldodec-5-enoic acid.
What is the SMILES notation for (Z,3S)-3-methyldodec-5-enoic acid?
The canonical SMILES for (Z,3S)-3-methyldodec-5-enoic acid is CCCCCC/C=C\C[C@H](C)CC(=O)O.
What is the InChIKey of (Z,3S)-3-methyldodec-5-enoic acid?
The InChIKey is TWLSFPVFHKAYFT-LAUAKBEESA-N. The full InChI is InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-12(2)11-13(14)15/h8-9,12H,3-7,10-11H2,1-2H3,(H,14,15)/b9-8-/t12-/m0/s1.
What are the key properties of (Z,3S)-3-methyldodec-5-enoic acid?
(Z,3S)-3-methyldodec-5-enoic acid has a molecular weight of 212.33 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-3-methyldodec-5-enoic acid is sourced from PubChem (CID 169492038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).