methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate

C23H46O5 — CID 166581998

IUPACmethyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate
SMILESCCCCCCCCC(O)C(CCCCCCCC(=O)OC)OCCCCO
InChIInChI=1S/C23H46O5/c1-3-4-5-6-8-11-16-21(25)22(28-20-15-14-19-24)17-12-9-7-10-13-18-23(26)27-2/h21-22,24-25H,3-20H2,1-2H3
InChIKeyPBLQNURNMWMAHN-UHFFFAOYSA-N
MW402.62 g/mol
LogP5.16
Rot. Bonds21

About methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate

methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate (PubChem CID 166581998) has the molecular formula C23H46O5 and a molecular weight of 402.62 g/mol. Its IUPAC name is methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate.

Molecular Properties

Compound Namemethyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate
PubChem CID166581998
Molecular FormulaC23H46O5
Molecular Weight402.62 g/mol
Exact Mass402.33
IUPAC Namemethyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate
SMILESCCCCCCCCC(O)C(CCCCCCCC(=O)OC)OCCCCO
InChIInChI=1S/C23H46O5/c1-3-4-5-6-8-11-16-21(25)22(28-20-15-14-19-24)17-12-9-7-10-13-18-23(26)27-2/h21-22,24-25H,3-20H2,1-2H3
InChIKeyPBLQNURNMWMAHN-UHFFFAOYSA-N
XLogP5.16
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate
CID 87106037
4-hydroxybutyl 9-ethoxy-10-hydroxyoctadecanoate;yttrium
CID 140603563
methyl 9,18-dihydroxy-10-methoxyoctadecanoate
CID 162861022
butyl 7-butoxy-8-hydroxyoctadecanoate
CID 18172628
10-decoxy-9-hydroxyoctadecanoic acid
CID 150670526
ethyl 10-hydroxy-9-(2-hydroxyethoxy)octadecanoate
CID 166582102
methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate
CID 10687049
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 10-chloro-9-(2-hydroxyethoxy)octadecanoate
CID 71426133
6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid
CID 166582005
methyl 9,16-dihydroxyhexadecanoate;methyl 10,16-dihydroxyhexadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 16-hydroxyhexadecanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 9,10,16-trihydroxyhexadecanoate
CID 160677125
5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid
CID 87317009

Frequently Asked Questions

What is the IUPAC name of methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate?
The IUPAC name of methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate (CID 166581998) is methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate.
What is the SMILES notation for methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate?
The canonical SMILES for methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate is CCCCCCCCC(O)C(CCCCCCCC(=O)OC)OCCCCO.
What is the InChIKey of methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate?
The InChIKey is PBLQNURNMWMAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O5/c1-3-4-5-6-8-11-16-21(25)22(28-20-15-14-19-24)17-12-9-7-10-13-18-23(26)27-2/h21-22,24-25H,3-20H2,1-2H3.
What are the key properties of methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate?
methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate has a molecular weight of 402.62 g/mol, XLogP of 5.16, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate is sourced from PubChem (CID 166581998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).