formyl 2-ethyltridecanoate

C16H30O3 — CID 174857342

IUPACformyl 2-ethyltridecanoate
SMILESCCCCCCCCCCCC(CC)C(=O)OC=O
InChIInChI=1S/C16H30O3/c1-3-5-6-7-8-9-10-11-12-13-15(4-2)16(18)19-14-17/h14-15H,3-13H2,1-2H3
InChIKeyRVQBROWPKVCWBS-UHFFFAOYSA-N
MW270.41 g/mol
LogP4.63
Rot. Bonds13

About formyl 2-ethyltridecanoate

formyl 2-ethyltridecanoate (PubChem CID 174857342) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is formyl 2-ethyltridecanoate.

Molecular Properties

Compound Nameformyl 2-ethyltridecanoate
PubChem CID174857342
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Nameformyl 2-ethyltridecanoate
SMILESCCCCCCCCCCCC(CC)C(=O)OC=O
InChIInChI=1S/C16H30O3/c1-3-5-6-7-8-9-10-11-12-13-15(4-2)16(18)19-14-17/h14-15H,3-13H2,1-2H3
InChIKeyRVQBROWPKVCWBS-UHFFFAOYSA-N
XLogP4.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze formyl 2-ethyltridecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-ethyldocosanoate
CID 175304380
decyl 2-ethyldecanoate
CID 22665194
hexadecyl 2-ethyldecanoate
CID 22665192
ethenyl 2-octyldecanoate
CID 88608702
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
ethyl 2-ethyloctadecaneperoxoate
CID 88655570
2-(2-ethyloctanoyloxy)acetic acid
CID 87270647
2-methylpropyl 2-ethylnonanoate
CID 175297252
7,10-diethylhexadecane-8,9-dione
CID 150805323
2-heptylundecyl 2-ethylhexanoate
CID 88536856
2-pentylundecyl 2-ethylhexanoate
CID 11462797
sulfanyl (Z)-2-ethyloctadec-9-enoate
CID 175507443

Frequently Asked Questions

What is the IUPAC name of formyl 2-ethyltridecanoate?
The IUPAC name of formyl 2-ethyltridecanoate (CID 174857342) is formyl 2-ethyltridecanoate.
What is the SMILES notation for formyl 2-ethyltridecanoate?
The canonical SMILES for formyl 2-ethyltridecanoate is CCCCCCCCCCCC(CC)C(=O)OC=O.
What is the InChIKey of formyl 2-ethyltridecanoate?
The InChIKey is RVQBROWPKVCWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-3-5-6-7-8-9-10-11-12-13-15(4-2)16(18)19-14-17/h14-15H,3-13H2,1-2H3.
What are the key properties of formyl 2-ethyltridecanoate?
formyl 2-ethyltridecanoate has a molecular weight of 270.41 g/mol, XLogP of 4.63, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 2-ethyltridecanoate is sourced from PubChem (CID 174857342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).