methyl 2-hydroxy-3-octadecoxybutanoate

C23H46O4 — CID 175428260

IUPACmethyl 2-hydroxy-3-octadecoxybutanoate
SMILESCCCCCCCCCCCCCCCCCCOC(C)C(O)C(=O)OC
InChIInChI=1S/C23H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21(2)22(24)23(25)26-3/h21-22,24H,4-20H2,1-3H3
InChIKeyRMBMPYAVTOKPFT-UHFFFAOYSA-N
MW386.62 g/mol
LogP6.19
Rot. Bonds20

About methyl 2-hydroxy-3-octadecoxybutanoate

methyl 2-hydroxy-3-octadecoxybutanoate (PubChem CID 175428260) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is methyl 2-hydroxy-3-octadecoxybutanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-octadecoxybutanoate
PubChem CID175428260
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Namemethyl 2-hydroxy-3-octadecoxybutanoate
SMILESCCCCCCCCCCCCCCCCCCOC(C)C(O)C(=O)OC
InChIInChI=1S/C23H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21(2)22(24)23(25)26-3/h21-22,24H,4-20H2,1-3H3
InChIKeyRMBMPYAVTOKPFT-UHFFFAOYSA-N
XLogP6.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-hexoxypropanoate
CID 103337819
methyl 2-dodecoxypropanoate
CID 86244254
(2R,3R)-3-octoxybutan-2-ol
CID 54496266
3-pentoxybutan-2-amine
CID 61352378
1-O-heptyl 3-O-methyl 2-methylpropanedioate
CID 57077304
methyl (2S,3R)-2,3-dihydroxydodecanoate
CID 11806949
methyl (2S,3R)-2,3-dihydroxyhexadecanoate
CID 101007980
1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate
CID 173456836
methyl (2S,3R)-2-hydroxy-3-(methoxymethoxy)butanoate
CID 10559215
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
3-methyl-2-octoxybutanehydrazide
CID 55213016

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-octadecoxybutanoate?
The IUPAC name of methyl 2-hydroxy-3-octadecoxybutanoate (CID 175428260) is methyl 2-hydroxy-3-octadecoxybutanoate.
What is the SMILES notation for methyl 2-hydroxy-3-octadecoxybutanoate?
The canonical SMILES for methyl 2-hydroxy-3-octadecoxybutanoate is CCCCCCCCCCCCCCCCCCOC(C)C(O)C(=O)OC.
What is the InChIKey of methyl 2-hydroxy-3-octadecoxybutanoate?
The InChIKey is RMBMPYAVTOKPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21(2)22(24)23(25)26-3/h21-22,24H,4-20H2,1-3H3.
What are the key properties of methyl 2-hydroxy-3-octadecoxybutanoate?
methyl 2-hydroxy-3-octadecoxybutanoate has a molecular weight of 386.62 g/mol, XLogP of 6.19, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-octadecoxybutanoate is sourced from PubChem (CID 175428260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).