(Z)-12-pentylsulfinyldodec-9-enoic acid

C17H32O3S — CID 100919133

IUPAC(Z)-12-pentylsulfinyldodec-9-enoic acid
SMILESCCCCCS(=O)CC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C17H32O3S/c1-2-3-12-15-21(20)16-13-10-8-6-4-5-7-9-11-14-17(18)19/h8,10H,2-7,9,11-16H2,1H3,(H,18,19)/b10-8-
InChIKeyPXLZCPVUHBBJLD-NTMALXAHSA-N
MW316.51 g/mol
LogP4.69
Rot. Bonds15

About (Z)-12-pentylsulfinyldodec-9-enoic acid

(Z)-12-pentylsulfinyldodec-9-enoic acid (PubChem CID 100919133) has the molecular formula C17H32O3S and a molecular weight of 316.51 g/mol. Its IUPAC name is (Z)-12-pentylsulfinyldodec-9-enoic acid.

Molecular Properties

Compound Name(Z)-12-pentylsulfinyldodec-9-enoic acid
PubChem CID100919133
Molecular FormulaC17H32O3S
Molecular Weight316.51 g/mol
Exact Mass316.21
IUPAC Name(Z)-12-pentylsulfinyldodec-9-enoic acid
SMILESCCCCCS(=O)CC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C17H32O3S/c1-2-3-12-15-21(20)16-13-10-8-6-4-5-7-9-11-14-17(18)19/h8,10H,2-7,9,11-16H2,1H3,(H,18,19)/b10-8-
InChIKeyPXLZCPVUHBBJLD-NTMALXAHSA-N
XLogP4.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-12-pentylsulfinyldodec-9-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642

Frequently Asked Questions

What is the IUPAC name of (Z)-12-pentylsulfinyldodec-9-enoic acid?
The IUPAC name of (Z)-12-pentylsulfinyldodec-9-enoic acid (CID 100919133) is (Z)-12-pentylsulfinyldodec-9-enoic acid.
What is the SMILES notation for (Z)-12-pentylsulfinyldodec-9-enoic acid?
The canonical SMILES for (Z)-12-pentylsulfinyldodec-9-enoic acid is CCCCCS(=O)CC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (Z)-12-pentylsulfinyldodec-9-enoic acid?
The InChIKey is PXLZCPVUHBBJLD-NTMALXAHSA-N. The full InChI is InChI=1S/C17H32O3S/c1-2-3-12-15-21(20)16-13-10-8-6-4-5-7-9-11-14-17(18)19/h8,10H,2-7,9,11-16H2,1H3,(H,18,19)/b10-8-.
What are the key properties of (Z)-12-pentylsulfinyldodec-9-enoic acid?
(Z)-12-pentylsulfinyldodec-9-enoic acid has a molecular weight of 316.51 g/mol, XLogP of 4.69, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-12-pentylsulfinyldodec-9-enoic acid is sourced from PubChem (CID 100919133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).