2-(8,8-dimethyl-5-prop-1-en-2-yloctadeca-2,4,9-trien-3-yl)oxyacetic acid

C25H42O3 — CID 91267791

IUPAC2-(8,8-dimethyl-5-prop-1-en-2-yloctadeca-2,4,9-trien-3-yl)oxyacetic acid
SMILESC=C(C)C(=CC(=CC)OCC(=O)O)CCC(C)(C)C=CCCCCCCCC
InChIInChI=1S/C25H42O3/c1-7-9-10-11-12-13-14-15-17-25(5,6)18-16-22(21(3)4)19-23(8-2)28-20-24(26)27/h8,15,17,19H,3,7,9-14,16,18,20H2,1-2,4-6H3,(H,26,27)
InChIKeyCZOKZZHCBZBDHS-UHFFFAOYSA-N
MW390.61 g/mol
LogP7.61
Rot. Bonds16

About 2-(8,8-dimethyl-5-prop-1-en-2-yloctadeca-2,4,9-trien-3-yl)oxyacetic acid

2-(8,8-dimethyl-5-prop-1-en-2-yloctadeca-2,4,9-trien-3-yl)oxyacetic acid (PubChem CID 91267791) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is 2-(8,8-dimethyl-5-prop-1-en-2-yloctadeca-2,4,9-trien-3-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(8,8-dimethyl-5-prop-1-en-2-yloctadeca-2,4,9-trien-3-yl)oxyacetic acid
PubChem CID91267791
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name2-(8,8-dimethyl-5-prop-1-en-2-yloctadeca-2,4,9-trien-3-yl)oxyacetic acid
SMILESC=C(C)C(=CC(=CC)OCC(=O)O)CCC(C)(C)C=CCCCCCCCC
InChIInChI=1S/C25H42O3/c1-7-9-10-11-12-13-14-15-17-25(5,6)18-16-22(21(3)4)19-23(8-2)28-20-24(26)27/h8,15,17,19H,3,7,9-14,16,18,20H2,1-2,4-6H3,(H,26,27)
InChIKeyCZOKZZHCBZBDHS-UHFFFAOYSA-N
XLogP7.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-heptadeca-2,4,6-trien-5-yloxyacetic acid
CID 173180809
[(Z)-octadec-9-enyl] 2-methylprop-2-enoate
CID 6436390
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid
CID 174629760
2-methylbut-3-en-2-ol;(Z)-octadec-9-enoic acid
CID 138708143
butanedioic acid;bis(dodec-1-en-1-amine)
CID 175746189
2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid
CID 175185141
formaldehyde;octadec-9-enoic acid
CID 159210703
(Z)-12,12,14,14-tetramethyloctadec-9-enoic acid
CID 138474354
[(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate
CID 141330301
(Z)-dodec-2-ene;propan-2-one
CID 175013676
bis((Z)-hexadec-9-enamide);prop-1-ene
CID 158850340
acetic acid;(E)-tetradec-7-ene
CID 174697247

Frequently Asked Questions

What is the IUPAC name of 2-(8,8-dimethyl-5-prop-1-en-2-yloctadeca-2,4,9-trien-3-yl)oxyacetic acid?
The IUPAC name of 2-(8,8-dimethyl-5-prop-1-en-2-yloctadeca-2,4,9-trien-3-yl)oxyacetic acid (CID 91267791) is 2-(8,8-dimethyl-5-prop-1-en-2-yloctadeca-2,4,9-trien-3-yl)oxyacetic acid.
What is the SMILES notation for 2-(8,8-dimethyl-5-prop-1-en-2-yloctadeca-2,4,9-trien-3-yl)oxyacetic acid?
The canonical SMILES for 2-(8,8-dimethyl-5-prop-1-en-2-yloctadeca-2,4,9-trien-3-yl)oxyacetic acid is C=C(C)C(=CC(=CC)OCC(=O)O)CCC(C)(C)C=CCCCCCCCC.
What is the InChIKey of 2-(8,8-dimethyl-5-prop-1-en-2-yloctadeca-2,4,9-trien-3-yl)oxyacetic acid?
The InChIKey is CZOKZZHCBZBDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-7-9-10-11-12-13-14-15-17-25(5,6)18-16-22(21(3)4)19-23(8-2)28-20-24(26)27/h8,15,17,19H,3,7,9-14,16,18,20H2,1-2,4-6H3,(H,26,27).
What are the key properties of 2-(8,8-dimethyl-5-prop-1-en-2-yloctadeca-2,4,9-trien-3-yl)oxyacetic acid?
2-(8,8-dimethyl-5-prop-1-en-2-yloctadeca-2,4,9-trien-3-yl)oxyacetic acid has a molecular weight of 390.61 g/mol, XLogP of 7.61, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,8-dimethyl-5-prop-1-en-2-yloctadeca-2,4,9-trien-3-yl)oxyacetic acid is sourced from PubChem (CID 91267791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).