ethyl 2-formylheptanoate

C10H18O3 — CID 13330717

IUPACethyl 2-formylheptanoate
SMILESCCCCCC(C=O)C(=O)OCC
InChIInChI=1S/C10H18O3/c1-3-5-6-7-9(8-11)10(12)13-4-2/h8-9H,3-7H2,1-2H3
InChIKeyCAETZEKKUMPNRC-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.94
Rot. Bonds7

About ethyl 2-formylheptanoate

ethyl 2-formylheptanoate (PubChem CID 13330717) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 2-formylheptanoate.

Molecular Properties

Compound Nameethyl 2-formylheptanoate
PubChem CID13330717
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 2-formylheptanoate
SMILESCCCCCC(C=O)C(=O)OCC
InChIInChI=1S/C10H18O3/c1-3-5-6-7-9(8-11)10(12)13-4-2/h8-9H,3-7H2,1-2H3
InChIKeyCAETZEKKUMPNRC-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.94
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'}

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Related Compounds

diethyl 2-(1-oxooctan-2-yl)propanedioate
CID 75971546
(2-hydroxy-3-phosphonooxypropyl) 2-formyloctanoate
CID 89255870
2-dodecyl-3-oxopentadecanal
CID 91176354
2-nonadecyl-3-oxodocosanal
CID 90945652
2-(1-hydroxyprop-1-enyl)heptanal
CID 174492764
ethyl 2-dodecyltetradecanoate
CID 125289764
2-acetylhexanal
CID 12612516
ethyl 2-hydroxyheptanoate
CID 12743783
ethyl 2-hexyloctanoate
CID 18373010
2-(3-oxobut-1-en-2-yl)undecanal
CID 86086955
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
ethyl (2R)-2-fluoroheptanoate
CID 102068873

Frequently Asked Questions

What is the IUPAC name of ethyl 2-formylheptanoate?
The IUPAC name of ethyl 2-formylheptanoate (CID 13330717) is ethyl 2-formylheptanoate.
What is the SMILES notation for ethyl 2-formylheptanoate?
The canonical SMILES for ethyl 2-formylheptanoate is CCCCCC(C=O)C(=O)OCC.
What is the InChIKey of ethyl 2-formylheptanoate?
The InChIKey is CAETZEKKUMPNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-5-6-7-9(8-11)10(12)13-4-2/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 2-formylheptanoate?
ethyl 2-formylheptanoate has a molecular weight of 186.25 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formylheptanoate is sourced from PubChem (CID 13330717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).