2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid

C17H26O2S — CID 44559940

IUPAC2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCSCC(=O)O
InChIInChI=1S/C17H26O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-17(18)19/h3-4,6-7,9-10,12-13H,2,5,8,11,14-16H2,1H3,(H,18,19)/b4-3-,7-6-,10-9-,13-12-
InChIKeyKBTOOHDAHNWJDH-LTKCOYKYSA-N
MW294.46 g/mol
LogP5.00
Rot. Bonds12

About 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid

2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid (PubChem CID 44559940) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid
PubChem CID44559940
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Name2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCSCC(=O)O
InChIInChI=1S/C17H26O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-17(18)19/h3-4,6-7,9-10,12-13H,2,5,8,11,14-16H2,1H3,(H,18,19)/b4-3-,7-6-,10-9-,13-12-
InChIKeyKBTOOHDAHNWJDH-LTKCOYKYSA-N
XLogP5.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 55.00
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 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid with MolForge

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Related Compounds

1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one
CID 88529215
1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one
CID 10194075
(4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 118537232
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(4Z,7E,10Z,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652072
(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 151038001
(4E,7E,10E,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 57417355
(19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 175738679
(4E)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 132895583
(4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 13034934
(4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122651975
2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid
CID 87265127

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid?
The IUPAC name of 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid (CID 44559940) is 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid?
The canonical SMILES for 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCSCC(=O)O.
What is the InChIKey of 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid?
The InChIKey is KBTOOHDAHNWJDH-LTKCOYKYSA-N. The full InChI is InChI=1S/C17H26O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-17(18)19/h3-4,6-7,9-10,12-13H,2,5,8,11,14-16H2,1H3,(H,18,19)/b4-3-,7-6-,10-9-,13-12-.
What are the key properties of 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid?
2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid has a molecular weight of 294.46 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid is sourced from PubChem (CID 44559940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).