1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate

C20H36O6 — CID 71341292

IUPAC1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCCCCCC)C(=O)OCC(O)CO
InChIInChI=1S/C20H36O6/c1-3-4-5-6-7-8-9-10-11-12-13-25-19(23)14-17(2)20(24)26-16-18(22)15-21/h18,21-22H,2-16H2,1H3
InChIKeyCRNMCVUAFQSNJS-UHFFFAOYSA-N
MW372.50 g/mol
LogP3.29
Rot. Bonds17

About 1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate

1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate (PubChem CID 71341292) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is 1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate
PubChem CID71341292
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCCCCCC)C(=O)OCC(O)CO
InChIInChI=1S/C20H36O6/c1-3-4-5-6-7-8-9-10-11-12-13-25-19(23)14-17(2)20(24)26-16-18(22)15-21/h18,21-22H,2-16H2,1H3
InChIKeyCRNMCVUAFQSNJS-UHFFFAOYSA-N
XLogP3.29
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dioctacosyl 2-methylidenebutanedioate
CID 175314352
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
dinonyl 2-methylidenebutanedioate
CID 18618584
dipentyl 2-methylidenebutanedioate
CID 18618577
2,3-dihydroxypropyl 2-methylideneoctanoate
CID 88502846
4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate
CID 159609621
decyl 2,3-dihydroxypropyl carbonate
CID 11265856
bis(octadec-9-enyl) 2-methylidenebutanedioate
CID 54504227
dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene
CID 174651213
1-O-(1-methoxypropan-2-yl) 4-O-octyl 2-methylidenebutanedioate
CID 155255429
2,3-dihydroxypropoxycarbonyl octyl carbonate
CID 88669928
propane-1,2,3-triol;tridecyl tetradecanoate
CID 175204398

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate?
The IUPAC name of 1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate (CID 71341292) is 1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate is C=C(CC(=O)OCCCCCCCCCCCC)C(=O)OCC(O)CO.
What is the InChIKey of 1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate?
The InChIKey is CRNMCVUAFQSNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O6/c1-3-4-5-6-7-8-9-10-11-12-13-25-19(23)14-17(2)20(24)26-16-18(22)15-21/h18,21-22H,2-16H2,1H3.
What are the key properties of 1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate?
1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate has a molecular weight of 372.50 g/mol, XLogP of 3.29, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate is sourced from PubChem (CID 71341292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).