3-O-(16-hydroxyhexadecyl) 1-O-methyl propanedioate

C20H38O5 — CID 10546340

IUPAC3-O-(16-hydroxyhexadecyl) 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OCCCCCCCCCCCCCCCCO
InChIInChI=1S/C20H38O5/c1-24-19(22)18-20(23)25-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-21/h21H,2-18H2,1H3
InChIKeyFGBWITPQWZWONG-UHFFFAOYSA-N
MW358.52 g/mol
LogP4.55
Rot. Bonds18

About 3-O-(16-hydroxyhexadecyl) 1-O-methyl propanedioate

3-O-(16-hydroxyhexadecyl) 1-O-methyl propanedioate (PubChem CID 10546340) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is 3-O-(16-hydroxyhexadecyl) 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-(16-hydroxyhexadecyl) 1-O-methyl propanedioate
PubChem CID10546340
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name3-O-(16-hydroxyhexadecyl) 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OCCCCCCCCCCCCCCCCO
InChIInChI=1S/C20H38O5/c1-24-19(22)18-20(23)25-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-21/h21H,2-18H2,1H3
InChIKeyFGBWITPQWZWONG-UHFFFAOYSA-N
XLogP4.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-Oxatetradecanoic acid
CID 1754
Propanedioic acid, 1,3-dioctyl ester
CID 85652
Propanedioic acid, 2,2-bis(hydroxymethyl)-, 1,3-dihexyl ester
CID 162754115
3-Dodecyloxypropanoic acid
CID 284198
3-((3-Hydroxydecanoyl)oxy)decanoic acid
CID 52921681
Diheptyl malonate
CID 3505781
3-(3'-Hydroxydecanoyloxy)hexadecenoic acid
CID 139584015
3-(3'-Hydroxydecanoyloxy)tetradenenoic acid
CID 139584018
2-(Decyloxycarbonyl)acetic acid
CID 454073
3-(Octyloxy)-propionic acid
CID 3548244
(R,R)-3-(3-hydroxydecanoyloxy)decanoate
CID 131801218
[2-Fluoro-2-(hexadecoxymethyl)-3-hydroxypropyl] acetate
CID 15456066

Frequently Asked Questions

What is the IUPAC name of 3-O-(16-hydroxyhexadecyl) 1-O-methyl propanedioate?
The IUPAC name of 3-O-(16-hydroxyhexadecyl) 1-O-methyl propanedioate (CID 10546340) is 3-O-(16-hydroxyhexadecyl) 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-(16-hydroxyhexadecyl) 1-O-methyl propanedioate?
The canonical SMILES for 3-O-(16-hydroxyhexadecyl) 1-O-methyl propanedioate is COC(=O)CC(=O)OCCCCCCCCCCCCCCCCO.
What is the InChIKey of 3-O-(16-hydroxyhexadecyl) 1-O-methyl propanedioate?
The InChIKey is FGBWITPQWZWONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5/c1-24-19(22)18-20(23)25-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-21/h21H,2-18H2,1H3.
What are the key properties of 3-O-(16-hydroxyhexadecyl) 1-O-methyl propanedioate?
3-O-(16-hydroxyhexadecyl) 1-O-methyl propanedioate has a molecular weight of 358.52 g/mol, XLogP of 4.55, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(16-hydroxyhexadecyl) 1-O-methyl propanedioate is sourced from PubChem (CID 10546340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).