2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid

C29H56O6 — CID 174110095

IUPAC2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
SMILESCCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H40O4.C8H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-2-3-4-5-6-7-8(9)10/h9-10,20,22-23H,2-8,11-19H2,1H3;2-7H2,1H3,(H,9,10)/b10-9-;
InChIKeyIKDORVFPCSGCPW-KVVVOXFISA-N
MW500.76 g/mol
LogP7.35
Rot. Bonds24

About 2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid

2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid (PubChem CID 174110095) has the molecular formula C29H56O6 and a molecular weight of 500.76 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid.

Molecular Properties

Compound Name2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
PubChem CID174110095
Molecular FormulaC29H56O6
Molecular Weight500.76 g/mol
Exact Mass500.41
IUPAC Name2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
SMILESCCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H40O4.C8H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-2-3-4-5-6-7-8(9)10/h9-10,20,22-23H,2-8,11-19H2,1H3;2-7H2,1H3,(H,9,10)/b10-9-;
InChIKeyIKDORVFPCSGCPW-KVVVOXFISA-N
XLogP7.35
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 175768862
2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 87873638
2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid
CID 175263022
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866
2,3-dihydroxypropyl hexanoate;octanoic acid
CID 174860954
2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
CID 159816438
2,3-dihydroxypropyl octadecanoate;tetradecanoic acid
CID 159840935
2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)
CID 87090647

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid?
The IUPAC name of 2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid (CID 174110095) is 2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid.
What is the SMILES notation for 2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid?
The canonical SMILES for 2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid is CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid?
The InChIKey is IKDORVFPCSGCPW-KVVVOXFISA-N. The full InChI is InChI=1S/C21H40O4.C8H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-2-3-4-5-6-7-8(9)10/h9-10,20,22-23H,2-8,11-19H2,1H3;2-7H2,1H3,(H,9,10)/b10-9-;.
What are the key properties of 2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid?
2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid has a molecular weight of 500.76 g/mol, XLogP of 7.35, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid is sourced from PubChem (CID 174110095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).