4-formylnonan-4-yl propanoate

C13H24O3 — CID 173379804

IUPAC4-formylnonan-4-yl propanoate
SMILESCCCCCC(C=O)(CCC)OC(=O)CC
InChIInChI=1S/C13H24O3/c1-4-7-8-10-13(11-14,9-5-2)16-12(15)6-3/h11H,4-10H2,1-3H3
InChIKeyQWEAYHQUPWNLQR-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.26
Rot. Bonds9

About 4-formylnonan-4-yl propanoate

4-formylnonan-4-yl propanoate (PubChem CID 173379804) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 4-formylnonan-4-yl propanoate.

Molecular Properties

Compound Name4-formylnonan-4-yl propanoate
PubChem CID173379804
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name4-formylnonan-4-yl propanoate
SMILESCCCCCC(C=O)(CCC)OC(=O)CC
InChIInChI=1S/C13H24O3/c1-4-7-8-10-13(11-14,9-5-2)16-12(15)6-3/h11H,4-10H2,1-3H3
InChIKeyQWEAYHQUPWNLQR-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.26
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'}

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Related Compounds

3-formylhexan-3-yl propanoate
CID 173378364
(3-ethyl-2,3-dimethyldecan-2-yl) propanoate
CID 144520878
(2-methyl-1-oxopropan-2-yl) propanoate
CID 88871644
5,5-dimethyldecyl propanoate
CID 155717972
(3-methyl-3-propanoyloxybutyl) hexanoate
CID 90907036
sodium 2-methanidylhexadecan-2-yl prop-2-enoate
CID 175848544
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
5-propyldecan-5-yl acetate
CID 172855546
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
2-chloro-2-hydroxyheptanal
CID 118105386
2-hydroxy-2-methylundecanal
CID 66038378
[2-[dodecanoyl(methyl)amino]-1,1-di(propanoyloxy)ethyl] propanoate
CID 88825856

Frequently Asked Questions

What is the IUPAC name of 4-formylnonan-4-yl propanoate?
The IUPAC name of 4-formylnonan-4-yl propanoate (CID 173379804) is 4-formylnonan-4-yl propanoate.
What is the SMILES notation for 4-formylnonan-4-yl propanoate?
The canonical SMILES for 4-formylnonan-4-yl propanoate is CCCCCC(C=O)(CCC)OC(=O)CC.
What is the InChIKey of 4-formylnonan-4-yl propanoate?
The InChIKey is QWEAYHQUPWNLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-7-8-10-13(11-14,9-5-2)16-12(15)6-3/h11H,4-10H2,1-3H3.
What are the key properties of 4-formylnonan-4-yl propanoate?
4-formylnonan-4-yl propanoate has a molecular weight of 228.33 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formylnonan-4-yl propanoate is sourced from PubChem (CID 173379804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).