2,3,4-trimethylhexyl N-(3,3-diethoxypropyl)carbamate

C17H35NO4 — CID 59537059

IUPAC2,3,4-trimethylhexyl N-(3,3-diethoxypropyl)carbamate
SMILESCCOC(CCNC(=O)OCC(C)C(C)C(C)CC)OCC
InChIInChI=1S/C17H35NO4/c1-7-13(4)15(6)14(5)12-22-17(19)18-11-10-16(20-8-2)21-9-3/h13-16H,7-12H2,1-6H3,(H,18,19)
InChIKeyKJTARVCRILFHCP-UHFFFAOYSA-N
MW317.47 g/mol
LogP3.82
Rot. Bonds12

About 2,3,4-trimethylhexyl N-(3,3-diethoxypropyl)carbamate

2,3,4-trimethylhexyl N-(3,3-diethoxypropyl)carbamate (PubChem CID 59537059) has the molecular formula C17H35NO4 and a molecular weight of 317.47 g/mol. Its IUPAC name is 2,3,4-trimethylhexyl N-(3,3-diethoxypropyl)carbamate.

Molecular Properties

Compound Name2,3,4-trimethylhexyl N-(3,3-diethoxypropyl)carbamate
PubChem CID59537059
Molecular FormulaC17H35NO4
Molecular Weight317.47 g/mol
Exact Mass317.26
IUPAC Name2,3,4-trimethylhexyl N-(3,3-diethoxypropyl)carbamate
SMILESCCOC(CCNC(=O)OCC(C)C(C)C(C)CC)OCC
InChIInChI=1S/C17H35NO4/c1-7-13(4)15(6)14(5)12-22-17(19)18-11-10-16(20-8-2)21-9-3/h13-16H,7-12H2,1-6H3,(H,18,19)
InChIKeyKJTARVCRILFHCP-UHFFFAOYSA-N
XLogP3.82
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,3,4-trimethylhexyl N-(3,3-diethoxypropyl)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-diethoxypropylcarbamic acid
CID 21075732
3,3-diethoxypropylthiourea
CID 59818330
2-(3,3-diethoxypropylamino)propanamide
CID 81095052
ethyl N-(2-propan-2-yloxyethyl)carbamate
CID 14496147
2-methylbutyl N-propylcarbamate
CID 127538020
tert-butyl N-(4,4-diethoxybutyl)carbamate
CID 11196290
1,3-dihydroxypropan-2-yl N-(4,4-diethoxybutyl)carbamate
CID 140503778
N-(3,3-diethoxypropyl)-3,3-diethoxypropan-1-amine
CID 88541962
2-iodopropyl N-butylcarbamate
CID 175153431
2-(3,3-diethoxypropylamino)-N-propan-2-ylpropanamide
CID 113406943
2-methylpropyl N-[6-(2-methylpropoxycarbonylamino)hexyl]carbamate
CID 91749295
5-(3,3-diethoxypropylamino)pentanamide
CID 114162185

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethylhexyl N-(3,3-diethoxypropyl)carbamate?
The IUPAC name of 2,3,4-trimethylhexyl N-(3,3-diethoxypropyl)carbamate (CID 59537059) is 2,3,4-trimethylhexyl N-(3,3-diethoxypropyl)carbamate.
What is the SMILES notation for 2,3,4-trimethylhexyl N-(3,3-diethoxypropyl)carbamate?
The canonical SMILES for 2,3,4-trimethylhexyl N-(3,3-diethoxypropyl)carbamate is CCOC(CCNC(=O)OCC(C)C(C)C(C)CC)OCC.
What is the InChIKey of 2,3,4-trimethylhexyl N-(3,3-diethoxypropyl)carbamate?
The InChIKey is KJTARVCRILFHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO4/c1-7-13(4)15(6)14(5)12-22-17(19)18-11-10-16(20-8-2)21-9-3/h13-16H,7-12H2,1-6H3,(H,18,19).
What are the key properties of 2,3,4-trimethylhexyl N-(3,3-diethoxypropyl)carbamate?
2,3,4-trimethylhexyl N-(3,3-diethoxypropyl)carbamate has a molecular weight of 317.47 g/mol, XLogP of 3.82, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethylhexyl N-(3,3-diethoxypropyl)carbamate is sourced from PubChem (CID 59537059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).