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

C19H30O4S — CID 123679656

IUPAC2-[(3Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid
SMILESCCC=CCC=CCC=CC/C=C\CCS(=O)(=O)C(CC)C(=O)O
InChIInChI=1S/C19H30O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24(22,23)18(4-2)19(20)21/h5-6,8-9,11-12,14-15,18H,3-4,7,10,13,16-17H2,1-2H3,(H,20,21)/b6-5?,9-8?,12-11?,15-14-
InChIKeyNAEGIDHQGAYIFF-FCHDLMPYSA-N
MW354.51 g/mol
LogP4.46
Rot. Bonds13

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

2-[(3Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid (PubChem CID 123679656) has the molecular formula C19H30O4S and a molecular weight of 354.51 g/mol. Its IUPAC name is 2-[(3Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(3Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid
PubChem CID123679656
Molecular FormulaC19H30O4S
Molecular Weight354.51 g/mol
Exact Mass354.19
IUPAC Name2-[(3Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid
SMILESCCC=CCC=CCC=CC/C=C\CCS(=O)(=O)C(CC)C(=O)O
InChIInChI=1S/C19H30O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24(22,23)18(4-2)19(20)21/h5-6,8-9,11-12,14-15,18H,3-4,7,10,13,16-17H2,1-2H3,(H,20,21)/b6-5?,9-8?,12-11?,15-14-
InChIKeyNAEGIDHQGAYIFF-FCHDLMPYSA-N
XLogP4.46
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pentadeca-1,3,9,12-tetraenylsulfonylbutanoic acid
CID 173099892
ethyl 2-[(3Z,6Z,9Z)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate
CID 89110747
(5Z)-2-ethylicosa-5,8,11,14,17-pentaenoic acid
CID 175828480
(5Z,8Z,11Z,14Z,17Z)-2-methylicosa-5,8,11,14,17-pentaenoic acid
CID 10041487
(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
(4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 118537232
(4E,7E,10E,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 57417355
(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 151038001
(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
(19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 175738679

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid?
The IUPAC name of 2-[(3Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid (CID 123679656) is 2-[(3Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid.
What is the SMILES notation for 2-[(3Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid?
The canonical SMILES for 2-[(3Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid is CCC=CCC=CCC=CC/C=C\CCS(=O)(=O)C(CC)C(=O)O.
What is the InChIKey of 2-[(3Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid?
The InChIKey is NAEGIDHQGAYIFF-FCHDLMPYSA-N. The full InChI is InChI=1S/C19H30O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24(22,23)18(4-2)19(20)21/h5-6,8-9,11-12,14-15,18H,3-4,7,10,13,16-17H2,1-2H3,(H,20,21)/b6-5?,9-8?,12-11?,15-14-.
What are the key properties of 2-[(3Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid?
2-[(3Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid has a molecular weight of 354.51 g/mol, XLogP of 4.46, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid is sourced from PubChem (CID 123679656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).