4-methylpentyl 4-(dihexylamino)-4-oxobutanoate

C22H43NO3 — CID 91702000

IUPAC4-methylpentyl 4-(dihexylamino)-4-oxobutanoate
SMILESCCCCCCN(CCCCCC)C(=O)CCC(=O)OCCCC(C)C
InChIInChI=1S/C22H43NO3/c1-5-7-9-11-17-23(18-12-10-8-6-2)21(24)15-16-22(25)26-19-13-14-20(3)4/h20H,5-19H2,1-4H3
InChIKeyJBDSQGANNCJJHS-UHFFFAOYSA-N
MW369.59 g/mol
LogP5.74
Rot. Bonds17

About 4-methylpentyl 4-(dihexylamino)-4-oxobutanoate

4-methylpentyl 4-(dihexylamino)-4-oxobutanoate (PubChem CID 91702000) has the molecular formula C22H43NO3 and a molecular weight of 369.59 g/mol. Its IUPAC name is 4-methylpentyl 4-(dihexylamino)-4-oxobutanoate.

Molecular Properties

Compound Name4-methylpentyl 4-(dihexylamino)-4-oxobutanoate
PubChem CID91702000
Molecular FormulaC22H43NO3
Molecular Weight369.59 g/mol
Exact Mass369.32
IUPAC Name4-methylpentyl 4-(dihexylamino)-4-oxobutanoate
SMILESCCCCCCN(CCCCCC)C(=O)CCC(=O)OCCCC(C)C
InChIInChI=1S/C22H43NO3/c1-5-7-9-11-17-23(18-12-10-8-6-2)21(24)15-16-22(25)26-19-13-14-20(3)4/h20H,5-19H2,1-4H3
InChIKeyJBDSQGANNCJJHS-UHFFFAOYSA-N
XLogP5.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(Heptyl-methyl-carbamoyl)-methyl]-malonic acid, diethyl ester
CID 599713
Isonipecotic acid, N-(3-methylbutyryl)-, pentyl ester
CID 91732553
Isonipecotic acid, N-(3-methylbutyryl)-, isohexyl ester
CID 91734424
Isonipecotic acid, N-(3-methylbutyryl)-, hexyl ester
CID 91734428
Succinic acid, monoamide, N,N-dioctyl-, isobutyl ester
CID 91693379
Succinic acid, monoamide, N,N-di(2-ethylhexyl)-, isohexyl ester
CID 91698747
Succinic acid, monoamide, N,N-dicyclohexyl-, isohexyl ester
CID 91701056
Succinic acid, monoamide, N,N-dicyclohexyl-, isobutyl ester
CID 91701093
Succinic acid, monoamide, N,N-dihexyl-, isobutyl ester
CID 91701687
Succinic acid, monoamide, N,N-diheptyl-, isobutyl ester
CID 91701696
Succinic acid, monoamide, N,N-dinonyl-, isobutyl ester
CID 91701706
Succinic acid, monoamide, N,N-dihexyl-, butyl ester
CID 91702088

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 4-(dihexylamino)-4-oxobutanoate?
The IUPAC name of 4-methylpentyl 4-(dihexylamino)-4-oxobutanoate (CID 91702000) is 4-methylpentyl 4-(dihexylamino)-4-oxobutanoate.
What is the SMILES notation for 4-methylpentyl 4-(dihexylamino)-4-oxobutanoate?
The canonical SMILES for 4-methylpentyl 4-(dihexylamino)-4-oxobutanoate is CCCCCCN(CCCCCC)C(=O)CCC(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 4-(dihexylamino)-4-oxobutanoate?
The InChIKey is JBDSQGANNCJJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO3/c1-5-7-9-11-17-23(18-12-10-8-6-2)21(24)15-16-22(25)26-19-13-14-20(3)4/h20H,5-19H2,1-4H3.
What are the key properties of 4-methylpentyl 4-(dihexylamino)-4-oxobutanoate?
4-methylpentyl 4-(dihexylamino)-4-oxobutanoate has a molecular weight of 369.59 g/mol, XLogP of 5.74, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 4-(dihexylamino)-4-oxobutanoate is sourced from PubChem (CID 91702000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).