2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)

C55H102O8 — CID 175768862

IUPAC2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C19H38O4.2C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h18,20-21H,2-17H2,1H3;2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b;2*7-6-,10-9-
InChIKeyYHHKHULECOPTRT-BNIFLCCKSA-N
MW891.41 g/mol
LogP16.13
Rot. Bonds45

About 2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)

2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid) (PubChem CID 175768862) has the molecular formula C55H102O8 and a molecular weight of 891.41 g/mol. Its IUPAC name is 2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid).

Molecular Properties

Compound Name2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
PubChem CID175768862
Molecular FormulaC55H102O8
Molecular Weight891.41 g/mol
Exact Mass890.76
IUPAC Name2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C19H38O4.2C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h18,20-21H,2-17H2,1H3;2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b;2*7-6-,10-9-
InChIKeyYHHKHULECOPTRT-BNIFLCCKSA-N
XLogP16.13
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.41
LogP ≤ 516.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid) with MolForge

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Related Compounds

2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 87873638
2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
CID 174110095
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate
CID 138225175
[(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate
CID 95049181
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 (9Z,12Z)-hexadeca-9,12-dienoate
CID 138276528
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
[(2S)-2,3-dihydroxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
CID 134734696

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The IUPAC name of 2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid) (CID 175768862) is 2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid).
What is the SMILES notation for 2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The canonical SMILES for 2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid) is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The InChIKey is YHHKHULECOPTRT-BNIFLCCKSA-N. The full InChI is InChI=1S/C19H38O4.2C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h18,20-21H,2-17H2,1H3;2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b;2*7-6-,10-9-.
What are the key properties of 2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid) has a molecular weight of 891.41 g/mol, XLogP of 16.13, 45 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid) is sourced from PubChem (CID 175768862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).