2-[(3Z,6Z,9Z)-pentadeca-3,6,9-trienoxy]propanoic acid

C18H30O3 — CID 129209509

IUPAC2-[(3Z,6Z,9Z)-pentadeca-3,6,9-trienoxy]propanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\CCOC(C)C(=O)O
InChIInChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17(2)18(19)20/h7-8,10-11,13-14,17H,3-6,9,12,15-16H2,1-2H3,(H,19,20)/b8-7-,11-10-,14-13-
InChIKeyRQMSNYONVUSUHW-JPFHKJGASA-N
MW294.44 g/mol
LogP4.90
Rot. Bonds13

About 2-[(3Z,6Z,9Z)-pentadeca-3,6,9-trienoxy]propanoic acid

2-[(3Z,6Z,9Z)-pentadeca-3,6,9-trienoxy]propanoic acid (PubChem CID 129209509) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-[(3Z,6Z,9Z)-pentadeca-3,6,9-trienoxy]propanoic acid.

Molecular Properties

Compound Name2-[(3Z,6Z,9Z)-pentadeca-3,6,9-trienoxy]propanoic acid
PubChem CID129209509
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name2-[(3Z,6Z,9Z)-pentadeca-3,6,9-trienoxy]propanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\CCOC(C)C(=O)O
InChIInChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17(2)18(19)20/h7-8,10-11,13-14,17H,3-6,9,12,15-16H2,1-2H3,(H,19,20)/b8-7-,11-10-,14-13-
InChIKeyRQMSNYONVUSUHW-JPFHKJGASA-N
XLogP4.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.90
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'}

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Related Compounds

(2S)-2-heptoxypropanoic acid
CID 22301798
2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719
[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl] 2-methylpropanoate
CID 58579153
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
decyl octadeca-9,12-dienyl carbonate
CID 54461571
2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate
CID 58356958
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid
CID 23175818
2-[(Z)-icos-11-enoyl]oxypropanoic acid
CID 138300369
2-aminoicosa-5,8,11,14-tetraenoic acid
CID 91406143
2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid
CID 177312923
(2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 125183521

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,6Z,9Z)-pentadeca-3,6,9-trienoxy]propanoic acid?
The IUPAC name of 2-[(3Z,6Z,9Z)-pentadeca-3,6,9-trienoxy]propanoic acid (CID 129209509) is 2-[(3Z,6Z,9Z)-pentadeca-3,6,9-trienoxy]propanoic acid.
What is the SMILES notation for 2-[(3Z,6Z,9Z)-pentadeca-3,6,9-trienoxy]propanoic acid?
The canonical SMILES for 2-[(3Z,6Z,9Z)-pentadeca-3,6,9-trienoxy]propanoic acid is CCCCC/C=C\C/C=C\C/C=C\CCOC(C)C(=O)O.
What is the InChIKey of 2-[(3Z,6Z,9Z)-pentadeca-3,6,9-trienoxy]propanoic acid?
The InChIKey is RQMSNYONVUSUHW-JPFHKJGASA-N. The full InChI is InChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17(2)18(19)20/h7-8,10-11,13-14,17H,3-6,9,12,15-16H2,1-2H3,(H,19,20)/b8-7-,11-10-,14-13-.
What are the key properties of 2-[(3Z,6Z,9Z)-pentadeca-3,6,9-trienoxy]propanoic acid?
2-[(3Z,6Z,9Z)-pentadeca-3,6,9-trienoxy]propanoic acid has a molecular weight of 294.44 g/mol, XLogP of 4.90, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,6Z,9Z)-pentadeca-3,6,9-trienoxy]propanoic acid is sourced from PubChem (CID 129209509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).