[(2S,3R)-3-[(Z)-hexadec-9-enoyl]oxybutan-2-yl] (E)-octadec-11-enoate

C38H70O4 — CID 46173943

IUPAC[(2S,3R)-3-[(Z)-hexadec-9-enoyl]oxybutan-2-yl] (E)-octadec-11-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)[C@H](C)OC(=O)CCCCCCCCC/C=C/CCCCCC
InChIInChI=1S/C38H70O4/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(40)42-36(4)35(3)41-37(39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h15-18,35-36H,5-14,19-34H2,1-4H3/b17-15+,18-16-/t35-,36+/m1/s1
InChIKeyDPQCZNIGGNJGTD-MVCBGFDASA-N
MW590.97 g/mol
LogP12.14
Rot. Bonds31

About [(2S,3R)-3-[(Z)-hexadec-9-enoyl]oxybutan-2-yl] (E)-octadec-11-enoate

[(2S,3R)-3-[(Z)-hexadec-9-enoyl]oxybutan-2-yl] (E)-octadec-11-enoate (PubChem CID 46173943) has the molecular formula C38H70O4 and a molecular weight of 590.97 g/mol. Its IUPAC name is [(2S,3R)-3-[(Z)-hexadec-9-enoyl]oxybutan-2-yl] (E)-octadec-11-enoate.

Molecular Properties

Compound Name[(2S,3R)-3-[(Z)-hexadec-9-enoyl]oxybutan-2-yl] (E)-octadec-11-enoate
PubChem CID46173943
Molecular FormulaC38H70O4
Molecular Weight590.97 g/mol
Exact Mass590.53
IUPAC Name[(2S,3R)-3-[(Z)-hexadec-9-enoyl]oxybutan-2-yl] (E)-octadec-11-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)[C@H](C)OC(=O)CCCCCCCCC/C=C/CCCCCC
InChIInChI=1S/C38H70O4/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(40)42-36(4)35(3)41-37(39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h15-18,35-36H,5-14,19-34H2,1-4H3/b17-15+,18-16-/t35-,36+/m1/s1
InChIKeyDPQCZNIGGNJGTD-MVCBGFDASA-N
XLogP12.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.97
LogP ≤ 512.14
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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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(Z)-hexadec-9-enoyl]oxybutan-2-yl] (E)-octadec-11-enoate?
The IUPAC name of [(2S,3R)-3-[(Z)-hexadec-9-enoyl]oxybutan-2-yl] (E)-octadec-11-enoate (CID 46173943) is [(2S,3R)-3-[(Z)-hexadec-9-enoyl]oxybutan-2-yl] (E)-octadec-11-enoate.
What is the SMILES notation for [(2S,3R)-3-[(Z)-hexadec-9-enoyl]oxybutan-2-yl] (E)-octadec-11-enoate?
The canonical SMILES for [(2S,3R)-3-[(Z)-hexadec-9-enoyl]oxybutan-2-yl] (E)-octadec-11-enoate is CCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)[C@H](C)OC(=O)CCCCCCCCC/C=C/CCCCCC.
What is the InChIKey of [(2S,3R)-3-[(Z)-hexadec-9-enoyl]oxybutan-2-yl] (E)-octadec-11-enoate?
The InChIKey is DPQCZNIGGNJGTD-MVCBGFDASA-N. The full InChI is InChI=1S/C38H70O4/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(40)42-36(4)35(3)41-37(39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h15-18,35-36H,5-14,19-34H2,1-4H3/b17-15+,18-16-/t35-,36+/m1/s1.
What are the key properties of [(2S,3R)-3-[(Z)-hexadec-9-enoyl]oxybutan-2-yl] (E)-octadec-11-enoate?
[(2S,3R)-3-[(Z)-hexadec-9-enoyl]oxybutan-2-yl] (E)-octadec-11-enoate has a molecular weight of 590.97 g/mol, XLogP of 12.14, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(Z)-hexadec-9-enoyl]oxybutan-2-yl] (E)-octadec-11-enoate is sourced from PubChem (CID 46173943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).