formyl heptanoate

C8H14O3 — CID 57242473

IUPACformyl heptanoate
SMILESCCCCCCC(=O)OC=O
InChIInChI=1S/C8H14O3/c1-2-3-4-5-6-8(10)11-7-9/h7H,2-6H2,1H3
InChIKeyQYJWSORKXBUSRG-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.66
Rot. Bonds6

About formyl heptanoate

formyl heptanoate (PubChem CID 57242473) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is formyl heptanoate.

Molecular Properties

Compound Nameformyl heptanoate
PubChem CID57242473
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nameformyl heptanoate
SMILESCCCCCCC(=O)OC=O
InChIInChI=1S/C8H14O3/c1-2-3-4-5-6-8(10)11-7-9/h7H,2-6H2,1H3
InChIKeyQYJWSORKXBUSRG-UHFFFAOYSA-N
XLogP1.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.66
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

formyl docosanoate
CID 87130713
potassium;formyl dodecanoate;hydride
CID 173298306
diformyl octanedioate
CID 22123750
diformyl dodecanedioate
CID 57224405
ethenyl octacosanoate
CID 54439588
ethenyl heptatriacontanoate
CID 139682782
ethenyl henpentacontanoate
CID 139683011
ethenyl tetracontanoate
CID 139682936
ethenyl butanoate;ethenyl octadecanoate
CID 161122383
diformyl pentanedioate
CID 57199083
acetic acid;ethenyl octadecanoate
CID 87067593
prop-1-enyl dodecanoate
CID 87388098

Frequently Asked Questions

What is the IUPAC name of formyl heptanoate?
The IUPAC name of formyl heptanoate (CID 57242473) is formyl heptanoate.
What is the SMILES notation for formyl heptanoate?
The canonical SMILES for formyl heptanoate is CCCCCCC(=O)OC=O.
What is the InChIKey of formyl heptanoate?
The InChIKey is QYJWSORKXBUSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-2-3-4-5-6-8(10)11-7-9/h7H,2-6H2,1H3.
What are the key properties of formyl heptanoate?
formyl heptanoate has a molecular weight of 158.20 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formyl heptanoate is sourced from PubChem (CID 57242473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).