methyl 5-tridecyloxolane-2-carboxylate

C19H36O3 — CID 71329129

IUPACmethyl 5-tridecyloxolane-2-carboxylate
SMILESCCCCCCCCCCCCCC1CCC(C(=O)OC)O1
InChIInChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(22-17)19(20)21-2/h17-18H,3-16H2,1-2H3
InChIKeyRPFRYWVLCIEKQJ-UHFFFAOYSA-N
MW312.49 g/mol
LogP5.41
Rot. Bonds13

About methyl 5-tridecyloxolane-2-carboxylate

methyl 5-tridecyloxolane-2-carboxylate (PubChem CID 71329129) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is methyl 5-tridecyloxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tridecyloxolane-2-carboxylate
PubChem CID71329129
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Namemethyl 5-tridecyloxolane-2-carboxylate
SMILESCCCCCCCCCCCCCC1CCC(C(=O)OC)O1
InChIInChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(22-17)19(20)21-2/h17-18H,3-16H2,1-2H3
InChIKeyRPFRYWVLCIEKQJ-UHFFFAOYSA-N
XLogP5.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-acetyloxytetracosanoate
CID 44575770
methyl (2R)-2-acetyloxyhenicosanoate
CID 163024234
Oxolan-2-ylmethyl dodecanoate
CID 347732
2,5-Furandicarboxylic acid, tetrahydro-, dimethyl ester
CID 568148
Methyl acetoxystearate
CID 21723469
Tetrahydrofurfuryl stearate
CID 97771
Tetrahydrofurfuryl palmitate
CID 95373
rac-(2R,5R)-5-pentyloxolane-2-carboxylic acid
CID 155821486
1-Butoxy-1-oxopropan-2-yl dodecanoate
CID 222161
Ethyl 4-(oxolan-2-yl)butanoate
CID 13763957
Butoxy ethyl stearate
CID 19427595
Octan-3-yl 2-acetyloxyoctadecanoate
CID 21218359

Frequently Asked Questions

What is the IUPAC name of methyl 5-tridecyloxolane-2-carboxylate?
The IUPAC name of methyl 5-tridecyloxolane-2-carboxylate (CID 71329129) is methyl 5-tridecyloxolane-2-carboxylate.
What is the SMILES notation for methyl 5-tridecyloxolane-2-carboxylate?
The canonical SMILES for methyl 5-tridecyloxolane-2-carboxylate is CCCCCCCCCCCCCC1CCC(C(=O)OC)O1.
What is the InChIKey of methyl 5-tridecyloxolane-2-carboxylate?
The InChIKey is RPFRYWVLCIEKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(22-17)19(20)21-2/h17-18H,3-16H2,1-2H3.
What are the key properties of methyl 5-tridecyloxolane-2-carboxylate?
methyl 5-tridecyloxolane-2-carboxylate has a molecular weight of 312.49 g/mol, XLogP of 5.41, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tridecyloxolane-2-carboxylate is sourced from PubChem (CID 71329129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).