2-heptadeca-2,4,6-trien-5-yloxyacetic acid

C19H32O3 — CID 173180809

IUPAC2-heptadeca-2,4,6-trien-5-yloxyacetic acid
SMILESCC=CC=C(C=CCCCCCCCCCC)OCC(=O)O
InChIInChI=1S/C19H32O3/c1-3-5-7-8-9-10-11-12-13-14-16-18(15-6-4-2)22-17-19(20)21/h4,6,14-16H,3,5,7-13,17H2,1-2H3,(H,20,21)
InChIKeyYHJKAZSQJVZWLS-UHFFFAOYSA-N
MW308.46 g/mol
LogP5.63
Rot. Bonds14

About 2-heptadeca-2,4,6-trien-5-yloxyacetic acid

2-heptadeca-2,4,6-trien-5-yloxyacetic acid (PubChem CID 173180809) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 2-heptadeca-2,4,6-trien-5-yloxyacetic acid.

Molecular Properties

Compound Name2-heptadeca-2,4,6-trien-5-yloxyacetic acid
PubChem CID173180809
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name2-heptadeca-2,4,6-trien-5-yloxyacetic acid
SMILESCC=CC=C(C=CCCCCCCCCCC)OCC(=O)O
InChIInChI=1S/C19H32O3/c1-3-5-7-8-9-10-11-12-13-14-16-18(15-6-4-2)22-17-19(20)21/h4,6,14-16H,3,5,7-13,17H2,1-2H3,(H,20,21)
InChIKeyYHJKAZSQJVZWLS-UHFFFAOYSA-N
XLogP5.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 55.63
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl]oxy-N-(2-methyl-2-nitrososulfanylpropyl)acetamide
CID 87874410
copper;heptadec-2-enoic acid
CID 174878538
2-[[(E)-hexadec-2-enoyl]amino]acetic acid
CID 139292150
2-(dodec-2-enoylamino)acetic acid
CID 75296754
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364
2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid
CID 175185141
undec-2-enoic acid
CID 519180
(E)-N-butyldec-2-enamide
CID 160628271
hexadec-2-enoic acid;hex-4-enoic acid
CID 175092895
3-[[(E)-oct-2-enoyl]amino]propanoic acid
CID 101276344
but-2-enoic acid;(Z)-hexadec-5-ene
CID 175450029
(Z)-non-2-enamide
CID 97047009

Frequently Asked Questions

What is the IUPAC name of 2-heptadeca-2,4,6-trien-5-yloxyacetic acid?
The IUPAC name of 2-heptadeca-2,4,6-trien-5-yloxyacetic acid (CID 173180809) is 2-heptadeca-2,4,6-trien-5-yloxyacetic acid.
What is the SMILES notation for 2-heptadeca-2,4,6-trien-5-yloxyacetic acid?
The canonical SMILES for 2-heptadeca-2,4,6-trien-5-yloxyacetic acid is CC=CC=C(C=CCCCCCCCCCC)OCC(=O)O.
What is the InChIKey of 2-heptadeca-2,4,6-trien-5-yloxyacetic acid?
The InChIKey is YHJKAZSQJVZWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-3-5-7-8-9-10-11-12-13-14-16-18(15-6-4-2)22-17-19(20)21/h4,6,14-16H,3,5,7-13,17H2,1-2H3,(H,20,21).
What are the key properties of 2-heptadeca-2,4,6-trien-5-yloxyacetic acid?
2-heptadeca-2,4,6-trien-5-yloxyacetic acid has a molecular weight of 308.46 g/mol, XLogP of 5.63, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadeca-2,4,6-trien-5-yloxyacetic acid is sourced from PubChem (CID 173180809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).