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

C37H68O10 — CID 138216361

IUPAC[2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tetradecanoate
SMILESCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C37H68O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(39)44-28-30(29-45-37-36(43)35(42)34(41)31(27-38)47-37)46-33(40)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,30-31,34-38,41-43H,3-9,11,13-29H2,1-2H3/b12-10-
InChIKeyNABKAKTUUUCEGH-BENRWUELSA-N
MW672.94 g/mol
LogP6.44
Rot. Bonds30

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

[2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tetradecanoate (PubChem CID 138216361) has the molecular formula C37H68O10 and a molecular weight of 672.94 g/mol. Its IUPAC name is [2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tetradecanoate.

Molecular Properties

Compound Name[2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tetradecanoate
PubChem CID138216361
Molecular FormulaC37H68O10
Molecular Weight672.94 g/mol
Exact Mass672.48
IUPAC Name[2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tetradecanoate
SMILESCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C37H68O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(39)44-28-30(29-45-37-36(43)35(42)34(41)31(27-38)47-37)46-33(40)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,30-31,34-38,41-43H,3-9,11,13-29H2,1-2H3/b12-10-
InChIKeyNABKAKTUUUCEGH-BENRWUELSA-N
XLogP6.44
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.94
LogP ≤ 56.44
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

[2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
CID 138297017
[(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
[(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] tetradecanoate?
The IUPAC name of [2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tetradecanoate (CID 138216361) is [2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tetradecanoate.
What is the SMILES notation for [2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tetradecanoate?
The canonical SMILES for [2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tetradecanoate is CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)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] tetradecanoate?
The InChIKey is NABKAKTUUUCEGH-BENRWUELSA-N. The full InChI is InChI=1S/C37H68O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(39)44-28-30(29-45-37-36(43)35(42)34(41)31(27-38)47-37)46-33(40)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,30-31,34-38,41-43H,3-9,11,13-29H2,1-2H3/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] tetradecanoate?
[2-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tetradecanoate has a molecular weight of 672.94 g/mol, XLogP of 6.44, 30 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] tetradecanoate is sourced from PubChem (CID 138216361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).