methyl (3R,5S)-3,5-dihydroxyoctadecanoate

C19H38O4 — CID 102207188

IUPACmethyl (3R,5S)-3,5-dihydroxyoctadecanoate
SMILESCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CC(=O)OC
InChIInChI=1S/C19H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-18(21)16-19(22)23-2/h17-18,20-21H,3-16H2,1-2H3/t17-,18+/m0/s1
InChIKeyKEKVURLPQVFBKZ-ZWKOTPCHSA-N
MW330.51 g/mol
LogP4.36
Rot. Bonds16

About methyl (3R,5S)-3,5-dihydroxyoctadecanoate

methyl (3R,5S)-3,5-dihydroxyoctadecanoate (PubChem CID 102207188) has the molecular formula C19H38O4 and a molecular weight of 330.51 g/mol. Its IUPAC name is methyl (3R,5S)-3,5-dihydroxyoctadecanoate.

Molecular Properties

Compound Namemethyl (3R,5S)-3,5-dihydroxyoctadecanoate
PubChem CID102207188
Molecular FormulaC19H38O4
Molecular Weight330.51 g/mol
Exact Mass330.28
IUPAC Namemethyl (3R,5S)-3,5-dihydroxyoctadecanoate
SMILESCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CC(=O)OC
InChIInChI=1S/C19H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-18(21)16-19(22)23-2/h17-18,20-21H,3-16H2,1-2H3/t17-,18+/m0/s1
InChIKeyKEKVURLPQVFBKZ-ZWKOTPCHSA-N
XLogP4.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.51
LogP ≤ 54.36
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

methyl (3S,5S)-3,5-dihydroxynonanoate
CID 101496571
ethyl (3R,5R)-3,5-dihydroxydecanoate
CID 121009238
(3R,5R)-3,5-dihydroxydocosanoic acid
CID 102203188
triacontane-6,8-diol
CID 85096450
(7S,9R)-tetratriacontane-7,9-diol
CID 165357894
hentriacontane-14,16-diol
CID 87514654
methyl (E)-3-hydroxyhexadec-7-enoate
CID 24788055
(6S,8S)-heptacosane-6,8-diol
CID 10693038
methyl 4-hydroxyoctadecanoate
CID 559005
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-3,5-dihydroxyoctadecanoate?
The IUPAC name of methyl (3R,5S)-3,5-dihydroxyoctadecanoate (CID 102207188) is methyl (3R,5S)-3,5-dihydroxyoctadecanoate.
What is the SMILES notation for methyl (3R,5S)-3,5-dihydroxyoctadecanoate?
The canonical SMILES for methyl (3R,5S)-3,5-dihydroxyoctadecanoate is CCCCCCCCCCCCC[C@H](O)C[C@@H](O)CC(=O)OC.
What is the InChIKey of methyl (3R,5S)-3,5-dihydroxyoctadecanoate?
The InChIKey is KEKVURLPQVFBKZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-18(21)16-19(22)23-2/h17-18,20-21H,3-16H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of methyl (3R,5S)-3,5-dihydroxyoctadecanoate?
methyl (3R,5S)-3,5-dihydroxyoctadecanoate has a molecular weight of 330.51 g/mol, XLogP of 4.36, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-3,5-dihydroxyoctadecanoate is sourced from PubChem (CID 102207188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).