[3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] nonadecanoate

C37H70O5 — CID 138233458

IUPAC[3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] nonadecanoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-16-14-12-10-8-6-4-2/h12,14,35,38H,3-11,13,15-34H2,1-2H3/b14-12-
InChIKeyPBQIGZNAARQLBK-OWBHPGMISA-N
MW594.96 g/mol
LogP10.95
Rot. Bonds33

About [3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] nonadecanoate

[3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] nonadecanoate (PubChem CID 138233458) has the molecular formula C37H70O5 and a molecular weight of 594.96 g/mol. Its IUPAC name is [3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] nonadecanoate.

Molecular Properties

Compound Name[3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] nonadecanoate
PubChem CID138233458
Molecular FormulaC37H70O5
Molecular Weight594.96 g/mol
Exact Mass594.52
IUPAC Name[3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] nonadecanoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-16-14-12-10-8-6-4-2/h12,14,35,38H,3-11,13,15-34H2,1-2H3/b14-12-
InChIKeyPBQIGZNAARQLBK-OWBHPGMISA-N
XLogP10.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.96
LogP ≤ 510.95
H-Bond Donors ≤ 51
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

[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate
CID 53477950
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134736164
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] (E)-octadec-11-enoate
CID 134746886
[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (E)-icos-11-enoate
CID 134726592
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134760304
[(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate
CID 134757492
(1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate
CID 138207911
[(2S)-2-hexadec-9-enoyloxy-3-hydroxypropyl] tetracos-15-enoate
CID 163011805
(1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138278940
[1-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (Z)-nonadec-9-enoate
CID 138167541
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (E)-octadec-11-enoate
CID 134738103
[(2S)-3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate
CID 56936300

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] nonadecanoate?
The IUPAC name of [3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] nonadecanoate (CID 138233458) is [3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] nonadecanoate.
What is the SMILES notation for [3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] nonadecanoate?
The canonical SMILES for [3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] nonadecanoate is CCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] nonadecanoate?
The InChIKey is PBQIGZNAARQLBK-OWBHPGMISA-N. The full InChI is InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-16-14-12-10-8-6-4-2/h12,14,35,38H,3-11,13,15-34H2,1-2H3/b14-12-.
What are the key properties of [3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] nonadecanoate?
[3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] nonadecanoate has a molecular weight of 594.96 g/mol, XLogP of 10.95, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] nonadecanoate is sourced from PubChem (CID 138233458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).