1-O-(cyclopropylmethyl) 11-O-(oxiran-2-ylmethyl) 5-butyl-6-propylundecanedioate

C25H44O5 — CID 118553579

IUPAC1-O-(cyclopropylmethyl) 11-O-(oxiran-2-ylmethyl) 5-butyl-6-propylundecanedioate
SMILESCCCCC(CCCC(=O)OCC1CC1)C(CCC)CCCCC(=O)OCC1CO1
InChIInChI=1S/C25H44O5/c1-3-5-10-22(12-8-14-25(27)29-17-20-15-16-20)21(9-4-2)11-6-7-13-24(26)30-19-23-18-28-23/h20-23H,3-19H2,1-2H3
InChIKeyKSPKNSLHQUMSGE-UHFFFAOYSA-N
MW424.62 g/mol
LogP5.84
Rot. Bonds19

About 1-O-(cyclopropylmethyl) 11-O-(oxiran-2-ylmethyl) 5-butyl-6-propylundecanedioate

1-O-(cyclopropylmethyl) 11-O-(oxiran-2-ylmethyl) 5-butyl-6-propylundecanedioate (PubChem CID 118553579) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is 1-O-(cyclopropylmethyl) 11-O-(oxiran-2-ylmethyl) 5-butyl-6-propylundecanedioate.

Molecular Properties

Compound Name1-O-(cyclopropylmethyl) 11-O-(oxiran-2-ylmethyl) 5-butyl-6-propylundecanedioate
PubChem CID118553579
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name1-O-(cyclopropylmethyl) 11-O-(oxiran-2-ylmethyl) 5-butyl-6-propylundecanedioate
SMILESCCCCC(CCCC(=O)OCC1CC1)C(CCC)CCCCC(=O)OCC1CO1
InChIInChI=1S/C25H44O5/c1-3-5-10-22(12-8-14-25(27)29-17-20-15-16-20)21(9-4-2)11-6-7-13-24(26)30-19-23-18-28-23/h20-23H,3-19H2,1-2H3
InChIKeyKSPKNSLHQUMSGE-UHFFFAOYSA-N
XLogP5.84
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-(cyclopropylmethyl) 11-O-(oxiran-2-ylmethyl) 5-butyl-6-propylundecanedioate with MolForge

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Related Compounds

[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
4-O-(11-amino-2-octyl-11-oxoundecyl) 1-O-(oxiran-2-ylmethyl) butanedioate
CID 88974314
bis(oxiran-2-ylmethyl) 7-ethenyloctadecanedioate
CID 126599656
oxiran-2-ylmethyl (E)-undec-5-enoate
CID 102240282
cyclobutylmethyl octanoate
CID 176885511
cycloheptylmethyl hexanoate
CID 54549126
cycloheptylmethyl tridecanoate
CID 54548120
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
oxiran-2-ylmethyl 12-aminododecanoate
CID 139945465
oxiran-2-ylmethyl 2-octyldodecanoate
CID 54142848

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclopropylmethyl) 11-O-(oxiran-2-ylmethyl) 5-butyl-6-propylundecanedioate?
The IUPAC name of 1-O-(cyclopropylmethyl) 11-O-(oxiran-2-ylmethyl) 5-butyl-6-propylundecanedioate (CID 118553579) is 1-O-(cyclopropylmethyl) 11-O-(oxiran-2-ylmethyl) 5-butyl-6-propylundecanedioate.
What is the SMILES notation for 1-O-(cyclopropylmethyl) 11-O-(oxiran-2-ylmethyl) 5-butyl-6-propylundecanedioate?
The canonical SMILES for 1-O-(cyclopropylmethyl) 11-O-(oxiran-2-ylmethyl) 5-butyl-6-propylundecanedioate is CCCCC(CCCC(=O)OCC1CC1)C(CCC)CCCCC(=O)OCC1CO1.
What is the InChIKey of 1-O-(cyclopropylmethyl) 11-O-(oxiran-2-ylmethyl) 5-butyl-6-propylundecanedioate?
The InChIKey is KSPKNSLHQUMSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O5/c1-3-5-10-22(12-8-14-25(27)29-17-20-15-16-20)21(9-4-2)11-6-7-13-24(26)30-19-23-18-28-23/h20-23H,3-19H2,1-2H3.
What are the key properties of 1-O-(cyclopropylmethyl) 11-O-(oxiran-2-ylmethyl) 5-butyl-6-propylundecanedioate?
1-O-(cyclopropylmethyl) 11-O-(oxiran-2-ylmethyl) 5-butyl-6-propylundecanedioate has a molecular weight of 424.62 g/mol, XLogP of 5.84, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclopropylmethyl) 11-O-(oxiran-2-ylmethyl) 5-butyl-6-propylundecanedioate is sourced from PubChem (CID 118553579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).