2-(2-hydroxypropoxy)propan-1-ol;octadeca-9,12-dienoic acid

C24H46O5 — CID 160559541

IUPAC2-(2-hydroxypropoxy)propan-1-ol;octadeca-9,12-dienoic acid
SMILESCC(O)COC(C)CO.CCCCCC=CCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H32O2.C6H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5(8)4-9-6(2)3-7/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);5-8H,3-4H2,1-2H3
InChIKeyQZCVUPJSJFQRFE-UHFFFAOYSA-N
MW414.63 g/mol
LogP5.65
Rot. Bonds18

About 2-(2-hydroxypropoxy)propan-1-ol;octadeca-9,12-dienoic acid

2-(2-hydroxypropoxy)propan-1-ol;octadeca-9,12-dienoic acid (PubChem CID 160559541) has the molecular formula C24H46O5 and a molecular weight of 414.63 g/mol. Its IUPAC name is 2-(2-hydroxypropoxy)propan-1-ol;octadeca-9,12-dienoic acid.

Molecular Properties

Compound Name2-(2-hydroxypropoxy)propan-1-ol;octadeca-9,12-dienoic acid
PubChem CID160559541
Molecular FormulaC24H46O5
Molecular Weight414.63 g/mol
Exact Mass414.33
IUPAC Name2-(2-hydroxypropoxy)propan-1-ol;octadeca-9,12-dienoic acid
SMILESCC(O)COC(C)CO.CCCCCC=CCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H32O2.C6H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5(8)4-9-6(2)3-7/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);5-8H,3-4H2,1-2H3
InChIKeyQZCVUPJSJFQRFE-UHFFFAOYSA-N
XLogP5.65
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-(2-hydroxypropoxy)propan-1-ol;pentadecanoic acid
CID 121268166
heptakis(octadec-9-enoic acid);propane-1,2-diol
CID 173318203
(9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol
CID 175437080
(9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)
CID 170352418
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782
heptacosa-14,17-dienoic acid
CID 169276989
octacosa-10,13,16-trienoic acid
CID 169277248
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropoxy)propan-1-ol;octadeca-9,12-dienoic acid?
The IUPAC name of 2-(2-hydroxypropoxy)propan-1-ol;octadeca-9,12-dienoic acid (CID 160559541) is 2-(2-hydroxypropoxy)propan-1-ol;octadeca-9,12-dienoic acid.
What is the SMILES notation for 2-(2-hydroxypropoxy)propan-1-ol;octadeca-9,12-dienoic acid?
The canonical SMILES for 2-(2-hydroxypropoxy)propan-1-ol;octadeca-9,12-dienoic acid is CC(O)COC(C)CO.CCCCCC=CCC=CCCCCCCCC(=O)O.
What is the InChIKey of 2-(2-hydroxypropoxy)propan-1-ol;octadeca-9,12-dienoic acid?
The InChIKey is QZCVUPJSJFQRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2.C6H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5(8)4-9-6(2)3-7/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);5-8H,3-4H2,1-2H3.
What are the key properties of 2-(2-hydroxypropoxy)propan-1-ol;octadeca-9,12-dienoic acid?
2-(2-hydroxypropoxy)propan-1-ol;octadeca-9,12-dienoic acid has a molecular weight of 414.63 g/mol, XLogP of 5.65, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropoxy)propan-1-ol;octadeca-9,12-dienoic acid is sourced from PubChem (CID 160559541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).