4-pentadec-14-enoxy-4-sulfanylidenebutanoic acid

C19H34O3S — CID 141140813

IUPAC4-pentadec-14-enoxy-4-sulfanylidenebutanoic acid
SMILESC=CCCCCCCCCCCCCCOC(=S)CCC(=O)O
InChIInChI=1S/C19H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-19(23)16-15-18(20)21/h2H,1,3-17H2,(H,20,21)
InChIKeyTYQULZPTXGYIBQ-UHFFFAOYSA-N
MW342.55 g/mol
LogP6.06
Rot. Bonds17

About 4-pentadec-14-enoxy-4-sulfanylidenebutanoic acid

4-pentadec-14-enoxy-4-sulfanylidenebutanoic acid (PubChem CID 141140813) has the molecular formula C19H34O3S and a molecular weight of 342.55 g/mol. Its IUPAC name is 4-pentadec-14-enoxy-4-sulfanylidenebutanoic acid.

Molecular Properties

Compound Name4-pentadec-14-enoxy-4-sulfanylidenebutanoic acid
PubChem CID141140813
Molecular FormulaC19H34O3S
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name4-pentadec-14-enoxy-4-sulfanylidenebutanoic acid
SMILESC=CCCCCCCCCCCCCCOC(=S)CCC(=O)O
InChIInChI=1S/C19H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-19(23)16-15-18(20)21/h2H,1,3-17H2,(H,20,21)
InChIKeyTYQULZPTXGYIBQ-UHFFFAOYSA-N
XLogP6.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.55
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-5-undec-10-enoxypentanoic acid
CID 11778631
4-octoxy-4-sulfanylidenebutanoic acid
CID 140981961
tritriacont-32-enoic acid
CID 54063641
octadec-17-enoic acid
CID 5312444
nonadec-18-enoic acid
CID 543857
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
bis(dec-9-enyl) (Z)-but-2-enedioate
CID 86753272
hexadec-15-enyl carbonochloridate
CID 139984771
pentadec-14-enyl acetate
CID 87443745
nonadec-18-enyl acetate
CID 87443633
alumane;undec-10-enoic acid;hydrochloride
CID 175378056
undec-10-enyl 7-undec-10-enoxyheptanoate
CID 140771622

Frequently Asked Questions

What is the IUPAC name of 4-pentadec-14-enoxy-4-sulfanylidenebutanoic acid?
The IUPAC name of 4-pentadec-14-enoxy-4-sulfanylidenebutanoic acid (CID 141140813) is 4-pentadec-14-enoxy-4-sulfanylidenebutanoic acid.
What is the SMILES notation for 4-pentadec-14-enoxy-4-sulfanylidenebutanoic acid?
The canonical SMILES for 4-pentadec-14-enoxy-4-sulfanylidenebutanoic acid is C=CCCCCCCCCCCCCCOC(=S)CCC(=O)O.
What is the InChIKey of 4-pentadec-14-enoxy-4-sulfanylidenebutanoic acid?
The InChIKey is TYQULZPTXGYIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-19(23)16-15-18(20)21/h2H,1,3-17H2,(H,20,21).
What are the key properties of 4-pentadec-14-enoxy-4-sulfanylidenebutanoic acid?
4-pentadec-14-enoxy-4-sulfanylidenebutanoic acid has a molecular weight of 342.55 g/mol, XLogP of 6.06, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentadec-14-enoxy-4-sulfanylidenebutanoic acid is sourced from PubChem (CID 141140813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).