1-hexadecanoyloxypropan-2-yl octadec-9-enoate

C37H70O4 — CID 75075362

IUPAC1-hexadecanoyloxypropan-2-yl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H70O4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-37(39)41-35(3)34-40-36(38)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h18-19,35H,4-17,20-34H2,1-3H3
InChIKeyBSJZXDGWXTVCMR-UHFFFAOYSA-N
MW578.96 g/mol
LogP11.98
Rot. Bonds32

About 1-hexadecanoyloxypropan-2-yl octadec-9-enoate

1-hexadecanoyloxypropan-2-yl octadec-9-enoate (PubChem CID 75075362) has the molecular formula C37H70O4 and a molecular weight of 578.96 g/mol. Its IUPAC name is 1-hexadecanoyloxypropan-2-yl octadec-9-enoate.

Molecular Properties

Compound Name1-hexadecanoyloxypropan-2-yl octadec-9-enoate
PubChem CID75075362
Molecular FormulaC37H70O4
Molecular Weight578.96 g/mol
Exact Mass578.53
IUPAC Name1-hexadecanoyloxypropan-2-yl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H70O4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-37(39)41-35(3)34-40-36(38)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h18-19,35H,4-17,20-34H2,1-3H3
InChIKeyBSJZXDGWXTVCMR-UHFFFAOYSA-N
XLogP11.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.96
LogP ≤ 511.98
H-Bond Donors ≤ 50
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-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 14692903
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate
CID 88562121
2-methoxypropyl octadec-9-enoate
CID 72660437
[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-dotriacont-21-enoate
CID 165194567
[(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropyl] octadecanoate
CID 131754350
[(2R)-1-[(E)-docos-13-enoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate
CID 134753931
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate
CID 165304383
[1-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate
CID 138250232
[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-tetratriacont-23-enoate
CID 165278351
[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate
CID 132974969

Frequently Asked Questions

What is the IUPAC name of 1-hexadecanoyloxypropan-2-yl octadec-9-enoate?
The IUPAC name of 1-hexadecanoyloxypropan-2-yl octadec-9-enoate (CID 75075362) is 1-hexadecanoyloxypropan-2-yl octadec-9-enoate.
What is the SMILES notation for 1-hexadecanoyloxypropan-2-yl octadec-9-enoate?
The canonical SMILES for 1-hexadecanoyloxypropan-2-yl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 1-hexadecanoyloxypropan-2-yl octadec-9-enoate?
The InChIKey is BSJZXDGWXTVCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70O4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-37(39)41-35(3)34-40-36(38)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h18-19,35H,4-17,20-34H2,1-3H3.
What are the key properties of 1-hexadecanoyloxypropan-2-yl octadec-9-enoate?
1-hexadecanoyloxypropan-2-yl octadec-9-enoate has a molecular weight of 578.96 g/mol, XLogP of 11.98, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecanoyloxypropan-2-yl octadec-9-enoate is sourced from PubChem (CID 75075362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).