3-methylundecan-4-yl formate

C13H26O2 — CID 23187921

IUPAC3-methylundecan-4-yl formate
SMILESCCCCCCCC(OC=O)C(C)CC
InChIInChI=1S/C13H26O2/c1-4-6-7-8-9-10-13(15-11-14)12(3)5-2/h11-13H,4-10H2,1-3H3
InChIKeyMJQDPIVFUJSICG-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.93
Rot. Bonds10

About 3-methylundecan-4-yl formate

3-methylundecan-4-yl formate (PubChem CID 23187921) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3-methylundecan-4-yl formate.

Molecular Properties

Compound Name3-methylundecan-4-yl formate
PubChem CID23187921
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3-methylundecan-4-yl formate
SMILESCCCCCCCC(OC=O)C(C)CC
InChIInChI=1S/C13H26O2/c1-4-6-7-8-9-10-13(15-11-14)12(3)5-2/h11-13H,4-10H2,1-3H3
InChIKeyMJQDPIVFUJSICG-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxyoctyl formate
CID 54104225
octadecan-8-yl formate
CID 171797323
hexatriacontan-18-yl formate
CID 144696165
1-aminooctyl formate
CID 174824755
propan-2-yl 2-formyloxydodecanoate
CID 54456763
3-butan-2-yl-2-methyldecanal
CID 123267635
2-methyldecyl formate
CID 174806813
3,4-dimethyldecane;ethane
CID 170980289
[(2S,6R)-2-hydroxyundecan-6-yl] formate
CID 23230297
hexane;3-methylnonane
CID 173294071
(3R)-3-methylhexacosane
CID 134824557
(3R)-3-methyloctadecane
CID 98094048

Frequently Asked Questions

What is the IUPAC name of 3-methylundecan-4-yl formate?
The IUPAC name of 3-methylundecan-4-yl formate (CID 23187921) is 3-methylundecan-4-yl formate.
What is the SMILES notation for 3-methylundecan-4-yl formate?
The canonical SMILES for 3-methylundecan-4-yl formate is CCCCCCCC(OC=O)C(C)CC.
What is the InChIKey of 3-methylundecan-4-yl formate?
The InChIKey is MJQDPIVFUJSICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-4-6-7-8-9-10-13(15-11-14)12(3)5-2/h11-13H,4-10H2,1-3H3.
What are the key properties of 3-methylundecan-4-yl formate?
3-methylundecan-4-yl formate has a molecular weight of 214.35 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylundecan-4-yl formate is sourced from PubChem (CID 23187921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).