2,4,4-trimethylpentan-2-yl N-(5-oxoheptyl)carbamate

C16H31NO3 — CID 170945583

IUPAC2,4,4-trimethylpentan-2-yl N-(5-oxoheptyl)carbamate
SMILESCCC(=O)CCCCNC(=O)OC(C)(C)CC(C)(C)C
InChIInChI=1S/C16H31NO3/c1-7-13(18)10-8-9-11-17-14(19)20-16(5,6)12-15(2,3)4/h7-12H2,1-6H3,(H,17,19)
InChIKeyMSFKAEAEUGJKKM-UHFFFAOYSA-N
MW285.43 g/mol
LogP4.08
Rot. Bonds8

About 2,4,4-trimethylpentan-2-yl N-(5-oxoheptyl)carbamate

2,4,4-trimethylpentan-2-yl N-(5-oxoheptyl)carbamate (PubChem CID 170945583) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 2,4,4-trimethylpentan-2-yl N-(5-oxoheptyl)carbamate.

Molecular Properties

Compound Name2,4,4-trimethylpentan-2-yl N-(5-oxoheptyl)carbamate
PubChem CID170945583
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name2,4,4-trimethylpentan-2-yl N-(5-oxoheptyl)carbamate
SMILESCCC(=O)CCCCNC(=O)OC(C)(C)CC(C)(C)C
InChIInChI=1S/C16H31NO3/c1-7-13(18)10-8-9-11-17-14(19)20-16(5,6)12-15(2,3)4/h7-12H2,1-6H3,(H,17,19)
InChIKeyMSFKAEAEUGJKKM-UHFFFAOYSA-N
XLogP4.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4,4-trimethylpentan-2-yl N-(5-oxoheptyl)carbamate 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

3,3,5,5-tetramethyl-N-(6-oxooctyl)hexanamide
CID 178052296
8-(2-methylbutan-2-yloxycarbonylamino)octanoate
CID 155764709
tert-butyl N-[2-(4-oxohexoxy)ethyl]carbamate
CID 158645780
N-(10-oxododecyl)acetamide
CID 164677162
8-methoxy-8-methylnonan-3-one
CID 103037503
2,4,4-trimethylpentan-2-yl N-phosphanylcarbamate
CID 90048994
1-methyl-3-(7-oxononyl)urea
CID 158424786
bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate
CID 175487122
methyl 4-(2-methylbutan-2-yloxycarbonylamino)butanoate
CID 90076099
dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 88506811
tert-butyl N-[6-[[6-[[6-[[6-[[18-[(6-amino-6-oxohexyl)amino]-6,12,18-trioxooctadecyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 100969493
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpentan-2-yl N-(5-oxoheptyl)carbamate?
The IUPAC name of 2,4,4-trimethylpentan-2-yl N-(5-oxoheptyl)carbamate (CID 170945583) is 2,4,4-trimethylpentan-2-yl N-(5-oxoheptyl)carbamate.
What is the SMILES notation for 2,4,4-trimethylpentan-2-yl N-(5-oxoheptyl)carbamate?
The canonical SMILES for 2,4,4-trimethylpentan-2-yl N-(5-oxoheptyl)carbamate is CCC(=O)CCCCNC(=O)OC(C)(C)CC(C)(C)C.
What is the InChIKey of 2,4,4-trimethylpentan-2-yl N-(5-oxoheptyl)carbamate?
The InChIKey is MSFKAEAEUGJKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-7-13(18)10-8-9-11-17-14(19)20-16(5,6)12-15(2,3)4/h7-12H2,1-6H3,(H,17,19).
What are the key properties of 2,4,4-trimethylpentan-2-yl N-(5-oxoheptyl)carbamate?
2,4,4-trimethylpentan-2-yl N-(5-oxoheptyl)carbamate has a molecular weight of 285.43 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentan-2-yl N-(5-oxoheptyl)carbamate is sourced from PubChem (CID 170945583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).