4-(1-hydroxyhexadec-3-en-2-ylsulfanyl)butanoic acid

C20H38O3S — CID 54423641

IUPAC4-(1-hydroxyhexadec-3-en-2-ylsulfanyl)butanoic acid
SMILESCCCCCCCCCCCCC=CC(CO)SCCCC(=O)O
InChIInChI=1S/C20H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19(18-21)24-17-14-16-20(22)23/h13,15,19,21H,2-12,14,16-18H2,1H3,(H,22,23)
InChIKeyWCNXKCQMYTUJQS-UHFFFAOYSA-N
MW358.59 g/mol
LogP5.81
Rot. Bonds18

About 4-(1-hydroxyhexadec-3-en-2-ylsulfanyl)butanoic acid

4-(1-hydroxyhexadec-3-en-2-ylsulfanyl)butanoic acid (PubChem CID 54423641) has the molecular formula C20H38O3S and a molecular weight of 358.59 g/mol. Its IUPAC name is 4-(1-hydroxyhexadec-3-en-2-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name4-(1-hydroxyhexadec-3-en-2-ylsulfanyl)butanoic acid
PubChem CID54423641
Molecular FormulaC20H38O3S
Molecular Weight358.59 g/mol
Exact Mass358.25
IUPAC Name4-(1-hydroxyhexadec-3-en-2-ylsulfanyl)butanoic acid
SMILESCCCCCCCCCCCCC=CC(CO)SCCCC(=O)O
InChIInChI=1S/C20H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19(18-21)24-17-14-16-20(22)23/h13,15,19,21H,2-12,14,16-18H2,1H3,(H,22,23)
InChIKeyWCNXKCQMYTUJQS-UHFFFAOYSA-N
XLogP5.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.59
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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CID 88647588
copper;(Z)-docos-13-enoic acid
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CID 162998890
4-[3-(carboxymethylamino)-3-oxopropyl]sulfanyloctadec-5-enoic acid
CID 54033816
copper;iron;(Z)-octadec-9-enoic acid
CID 174924347
(7Z,9E)-octadeca-7,9-dienoic acid
CID 10214758
(5E,7Z)-hexadeca-5,7-dienoic acid
CID 87408185
(5E,7E)-docosa-5,7-dienoic acid
CID 118460642
(10E,12E)-octadeca-10,12-dienoic acid
CID 5282801
(9E,11Z)-henicosa-9,11-dienoic acid
CID 102012523
ethanol;(Z)-octadec-9-enoic acid
CID 86591822
heptacosa-12,14-dienoic acid
CID 172824582

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyhexadec-3-en-2-ylsulfanyl)butanoic acid?
The IUPAC name of 4-(1-hydroxyhexadec-3-en-2-ylsulfanyl)butanoic acid (CID 54423641) is 4-(1-hydroxyhexadec-3-en-2-ylsulfanyl)butanoic acid.
What is the SMILES notation for 4-(1-hydroxyhexadec-3-en-2-ylsulfanyl)butanoic acid?
The canonical SMILES for 4-(1-hydroxyhexadec-3-en-2-ylsulfanyl)butanoic acid is CCCCCCCCCCCCC=CC(CO)SCCCC(=O)O.
What is the InChIKey of 4-(1-hydroxyhexadec-3-en-2-ylsulfanyl)butanoic acid?
The InChIKey is WCNXKCQMYTUJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19(18-21)24-17-14-16-20(22)23/h13,15,19,21H,2-12,14,16-18H2,1H3,(H,22,23).
What are the key properties of 4-(1-hydroxyhexadec-3-en-2-ylsulfanyl)butanoic acid?
4-(1-hydroxyhexadec-3-en-2-ylsulfanyl)butanoic acid has a molecular weight of 358.59 g/mol, XLogP of 5.81, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyhexadec-3-en-2-ylsulfanyl)butanoic acid is sourced from PubChem (CID 54423641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).