heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate

C17H33NO3 — CID 91706354

IUPACheptyl 5-oxo-5-(pentan-3-ylamino)pentanoate
SMILESCCCCCCCOC(=O)CCCC(=O)NC(CC)CC
InChIInChI=1S/C17H33NO3/c1-4-7-8-9-10-14-21-17(20)13-11-12-16(19)18-15(5-2)6-3/h15H,4-14H2,1-3H3,(H,18,19)
InChIKeyFXXNFCCKCPDHHR-UHFFFAOYSA-N
MW299.45 g/mol
LogP3.98
Rot. Bonds13

About heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate

heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate (PubChem CID 91706354) has the molecular formula C17H33NO3 and a molecular weight of 299.45 g/mol. Its IUPAC name is heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate.

Molecular Properties

Compound Nameheptyl 5-oxo-5-(pentan-3-ylamino)pentanoate
PubChem CID91706354
Molecular FormulaC17H33NO3
Molecular Weight299.45 g/mol
Exact Mass299.25
IUPAC Nameheptyl 5-oxo-5-(pentan-3-ylamino)pentanoate
SMILESCCCCCCCOC(=O)CCCC(=O)NC(CC)CC
InChIInChI=1S/C17H33NO3/c1-4-7-8-9-10-14-21-17(20)13-11-12-16(19)18-15(5-2)6-3/h15H,4-14H2,1-3H3,(H,18,19)
InChIKeyFXXNFCCKCPDHHR-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

undecyl 5-(octan-2-ylamino)-5-oxopentanoate
CID 91709435
nonyl 5-(octan-2-ylamino)-5-oxopentanoate
CID 91709301
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
N-pentan-3-yldocosanamide
CID 123339332
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid
CID 174701519

Frequently Asked Questions

What is the IUPAC name of heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate?
The IUPAC name of heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate (CID 91706354) is heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate.
What is the SMILES notation for heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate?
The canonical SMILES for heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate is CCCCCCCOC(=O)CCCC(=O)NC(CC)CC.
What is the InChIKey of heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate?
The InChIKey is FXXNFCCKCPDHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-4-7-8-9-10-14-21-17(20)13-11-12-16(19)18-15(5-2)6-3/h15H,4-14H2,1-3H3,(H,18,19).
What are the key properties of heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate?
heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate has a molecular weight of 299.45 g/mol, XLogP of 3.98, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate is sourced from PubChem (CID 91706354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).