butyl 3,3-dibutylheptanoate

C19H38O2 — CID 87595371

IUPACbutyl 3,3-dibutylheptanoate
SMILESCCCCOC(=O)CC(CCCC)(CCCC)CCCC
InChIInChI=1S/C19H38O2/c1-5-9-13-19(14-10-6-2,15-11-7-3)17-18(20)21-16-12-8-4/h5-17H2,1-4H3
InChIKeyQDJUAGLCLFKJGO-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.28
Rot. Bonds14

About butyl 3,3-dibutylheptanoate

butyl 3,3-dibutylheptanoate (PubChem CID 87595371) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is butyl 3,3-dibutylheptanoate.

Molecular Properties

Compound Namebutyl 3,3-dibutylheptanoate
PubChem CID87595371
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Namebutyl 3,3-dibutylheptanoate
SMILESCCCCOC(=O)CC(CCCC)(CCCC)CCCC
InChIInChI=1S/C19H38O2/c1-5-9-13-19(14-10-6-2,15-11-7-3)17-18(20)21-16-12-8-4/h5-17H2,1-4H3
InChIKeyQDJUAGLCLFKJGO-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 151950073
CID 151950073
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 3,3-dihydroxybutanoate
CID 166790981
(1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid
CID 87358970
2,2-diamino-4-butoxy-4-oxobutanoic acid
CID 18364598
4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid
CID 87358108
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
2-amino-4-butoxy-2-methyl-4-oxobutanoic acid
CID 54294843
pentyl 3-amino-3-methylbutanoate
CID 64701395
butyl 3-carboxyoxy-3-methylbutanoate
CID 88926419
butyl 5-amino-3,3-dimethyl-4-oxopentanoate;hydrochloride
CID 22253134
methyl 3-(aminomethyl)-3-ethylheptanoate
CID 66097030

Frequently Asked Questions

What is the IUPAC name of butyl 3,3-dibutylheptanoate?
The IUPAC name of butyl 3,3-dibutylheptanoate (CID 87595371) is butyl 3,3-dibutylheptanoate.
What is the SMILES notation for butyl 3,3-dibutylheptanoate?
The canonical SMILES for butyl 3,3-dibutylheptanoate is CCCCOC(=O)CC(CCCC)(CCCC)CCCC.
What is the InChIKey of butyl 3,3-dibutylheptanoate?
The InChIKey is QDJUAGLCLFKJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-5-9-13-19(14-10-6-2,15-11-7-3)17-18(20)21-16-12-8-4/h5-17H2,1-4H3.
What are the key properties of butyl 3,3-dibutylheptanoate?
butyl 3,3-dibutylheptanoate has a molecular weight of 298.51 g/mol, XLogP of 6.28, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,3-dibutylheptanoate is sourced from PubChem (CID 87595371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).