methyl 2-undecyltridecanoate

C25H50O2 — CID 176610383

IUPACmethyl 2-undecyltridecanoate
SMILESCCCCCCCCCCCC(CCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C25H50O2/c1-4-6-8-10-12-14-16-18-20-22-24(25(26)27-3)23-21-19-17-15-13-11-9-7-5-2/h24H,4-23H2,1-3H3
InChIKeyAYMGYKHGDOORFC-UHFFFAOYSA-N
MW382.67 g/mol
LogP8.62
Rot. Bonds21

About methyl 2-undecyltridecanoate

methyl 2-undecyltridecanoate (PubChem CID 176610383) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is methyl 2-undecyltridecanoate.

Molecular Properties

Compound Namemethyl 2-undecyltridecanoate
PubChem CID176610383
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Namemethyl 2-undecyltridecanoate
SMILESCCCCCCCCCCCC(CCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C25H50O2/c1-4-6-8-10-12-14-16-18-20-22-24(25(26)27-3)23-21-19-17-15-13-11-9-7-5-2/h24H,4-23H2,1-3H3
InChIKeyAYMGYKHGDOORFC-UHFFFAOYSA-N
XLogP8.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-propyltetradecanoate
CID 174361538
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
methyl 2-(nitromethyl)nonanoate
CID 12032445
methyl 6-hydroxy-2-propylhexanoate
CID 176968447
dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
(Z)-19-methoxycarbonyltritriacont-9-enoic acid
CID 87313417
undecyl 2-heptyltridecanoate
CID 174740301

Frequently Asked Questions

What is the IUPAC name of methyl 2-undecyltridecanoate?
The IUPAC name of methyl 2-undecyltridecanoate (CID 176610383) is methyl 2-undecyltridecanoate.
What is the SMILES notation for methyl 2-undecyltridecanoate?
The canonical SMILES for methyl 2-undecyltridecanoate is CCCCCCCCCCCC(CCCCCCCCCCC)C(=O)OC.
What is the InChIKey of methyl 2-undecyltridecanoate?
The InChIKey is AYMGYKHGDOORFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2/c1-4-6-8-10-12-14-16-18-20-22-24(25(26)27-3)23-21-19-17-15-13-11-9-7-5-2/h24H,4-23H2,1-3H3.
What are the key properties of methyl 2-undecyltridecanoate?
methyl 2-undecyltridecanoate has a molecular weight of 382.67 g/mol, XLogP of 8.62, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-undecyltridecanoate is sourced from PubChem (CID 176610383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).