[2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate

C46H86O10 — CID 138297017

IUPAC[2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
SMILESCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C46H86O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-34-41(48)53-37-39(38-54-46-45(52)44(51)43(50)40(36-47)56-46)55-42(49)35-33-31-29-27-24-14-12-10-8-6-4-2/h10,12,39-40,43-47,50-52H,3-9,11,13-38H2,1-2H3/b12-10-
InChIKeyXJYZFVINNMJHAJ-BENRWUELSA-N
MW799.18 g/mol
LogP9.95
Rot. Bonds39

About [2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate

[2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate (PubChem CID 138297017) has the molecular formula C46H86O10 and a molecular weight of 799.18 g/mol. Its IUPAC name is [2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate.

Molecular Properties

Compound Name[2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
PubChem CID138297017
Molecular FormulaC46H86O10
Molecular Weight799.18 g/mol
Exact Mass798.62
IUPAC Name[2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
SMILESCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C46H86O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-34-41(48)53-37-39(38-54-46-45(52)44(51)43(50)40(36-47)56-46)55-42(49)35-33-31-29-27-24-14-12-10-8-6-4-2/h10,12,39-40,43-47,50-52H,3-9,11,13-38H2,1-2H3/b12-10-
InChIKeyXJYZFVINNMJHAJ-BENRWUELSA-N
XLogP9.95
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.18
LogP ≤ 59.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate
CID 134739737
[(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate
CID 134733472
[2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tetradecanoate
CID 138216361
[(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentadecanoate
CID 134756988
[(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-pentadec-9-enoate
CID 134772548
[(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate
CID 134737108
[(2R)-2-[(E)-octadec-6-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate
CID 134763946
[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-docos-13-enoate
CID 134779939
[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-13-enoate
CID 134759106
[(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate
CID 134777268
[(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate
CID 134767612
[1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate
CID 138127442

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate?
The IUPAC name of [2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate (CID 138297017) is [2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate.
What is the SMILES notation for [2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate?
The canonical SMILES for [2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate is CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate?
The InChIKey is XJYZFVINNMJHAJ-BENRWUELSA-N. The full InChI is InChI=1S/C46H86O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-34-41(48)53-37-39(38-54-46-45(52)44(51)43(50)40(36-47)56-46)55-42(49)35-33-31-29-27-24-14-12-10-8-6-4-2/h10,12,39-40,43-47,50-52H,3-9,11,13-38H2,1-2H3/b12-10-.
What are the key properties of [2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate?
[2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate has a molecular weight of 799.18 g/mol, XLogP of 9.95, 39 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate is sourced from PubChem (CID 138297017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).