2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate

C38H74O7 — CID 87065698

IUPAC2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)C(O)C(=O)OC(=O)C(O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(39)35(41)37(43)45-38(44)36(42)34(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,39-42H,3-32H2,1-2H3
InChIKeyKXKLNUFAPNVYNJ-UHFFFAOYSA-N
MW643.00 g/mol
LogP9.24
Rot. Bonds34

About 2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate

2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate (PubChem CID 87065698) has the molecular formula C38H74O7 and a molecular weight of 643.00 g/mol. Its IUPAC name is 2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate.

Molecular Properties

Compound Name2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate
PubChem CID87065698
Molecular FormulaC38H74O7
Molecular Weight643.00 g/mol
Exact Mass642.54
IUPAC Name2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)C(O)C(=O)OC(=O)C(O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(39)35(41)37(43)45-38(44)36(42)34(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,39-42H,3-32H2,1-2H3
InChIKeyKXKLNUFAPNVYNJ-UHFFFAOYSA-N
XLogP9.24
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.00
LogP ≤ 59.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
methyl (2S,3R)-2,3-dihydroxydodecanoate
CID 11806949
methyl (2S,3R)-2,3-dihydroxyhexadecanoate
CID 101007980
propyl 2,3-dihydroxyoctadecanoate
CID 87250808
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate
CID 87771097
propyl (Z)-2,3-dihydroxyoctadec-9-enoate
CID 141431961
hexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate
CID 139641071
nonacosane-14,15-diol
CID 91509633
ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate
CID 11638254
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
2-iododecanoyl 2-iododecanoate
CID 171061308
2-propylnonanoyl 2-propylnonanoate
CID 54359138

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate?
The IUPAC name of 2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate (CID 87065698) is 2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate.
What is the SMILES notation for 2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate?
The canonical SMILES for 2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate is CCCCCCCCCCCCCCCCC(O)C(O)C(=O)OC(=O)C(O)C(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate?
The InChIKey is KXKLNUFAPNVYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(39)35(41)37(43)45-38(44)36(42)34(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,39-42H,3-32H2,1-2H3.
What are the key properties of 2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate?
2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate has a molecular weight of 643.00 g/mol, XLogP of 9.24, 34 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate is sourced from PubChem (CID 87065698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).