octadecyl 3,7-dihydroxyheptanoate

C25H50O4 — CID 174306119

IUPACoctadecyl 3,7-dihydroxyheptanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(O)CCCCO
InChIInChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-29-25(28)23-24(27)20-17-18-21-26/h24,26-27H,2-23H2,1H3
InChIKeyCJMGCZINJMNXMU-UHFFFAOYSA-N
MW414.67 g/mol
LogP6.70
Rot. Bonds23

About octadecyl 3,7-dihydroxyheptanoate

octadecyl 3,7-dihydroxyheptanoate (PubChem CID 174306119) has the molecular formula C25H50O4 and a molecular weight of 414.67 g/mol. Its IUPAC name is octadecyl 3,7-dihydroxyheptanoate.

Molecular Properties

Compound Nameoctadecyl 3,7-dihydroxyheptanoate
PubChem CID174306119
Molecular FormulaC25H50O4
Molecular Weight414.67 g/mol
Exact Mass414.37
IUPAC Nameoctadecyl 3,7-dihydroxyheptanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(O)CCCCO
InChIInChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-29-25(28)23-24(27)20-17-18-21-26/h24,26-27H,2-23H2,1H3
InChIKeyCJMGCZINJMNXMU-UHFFFAOYSA-N
XLogP6.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octadecyl 3-hydroxydocosanoate
CID 139650749
6-hydroxytridecyl 2-hydroxyacetate
CID 121405219
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
ethyl (3R)-3,7-dihydroxyheptanoate
CID 11252487
octahexacontyl 12-hydroxyoctadecanoate
CID 177467118
dotriacontyl 12-hydroxyoctadecanoate
CID 139650763
6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324
[(12R)-12-hydroxyoctadecyl] docosanoate
CID 98048529
12-hydroxyoctadecyl octadecanoate
CID 87534486
octadecyl 13-hydroxyoctadecanoate
CID 139650754
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
12-hydroxydodecyl dodecanoate
CID 23320424

Frequently Asked Questions

What is the IUPAC name of octadecyl 3,7-dihydroxyheptanoate?
The IUPAC name of octadecyl 3,7-dihydroxyheptanoate (CID 174306119) is octadecyl 3,7-dihydroxyheptanoate.
What is the SMILES notation for octadecyl 3,7-dihydroxyheptanoate?
The canonical SMILES for octadecyl 3,7-dihydroxyheptanoate is CCCCCCCCCCCCCCCCCCOC(=O)CC(O)CCCCO.
What is the InChIKey of octadecyl 3,7-dihydroxyheptanoate?
The InChIKey is CJMGCZINJMNXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-29-25(28)23-24(27)20-17-18-21-26/h24,26-27H,2-23H2,1H3.
What are the key properties of octadecyl 3,7-dihydroxyheptanoate?
octadecyl 3,7-dihydroxyheptanoate has a molecular weight of 414.67 g/mol, XLogP of 6.70, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3,7-dihydroxyheptanoate is sourced from PubChem (CID 174306119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).