propan-2-yl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate

C12H23NO4 — CID 169024379

IUPACpropan-2-yl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate
SMILESCC(C)OC(=O)NCCOCCC(=O)C(C)C
InChIInChI=1S/C12H23NO4/c1-9(2)11(14)5-7-16-8-6-13-12(15)17-10(3)4/h9-10H,5-8H2,1-4H3,(H,13,15)
InChIKeyVVQZFAMXAKKDQK-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.75
Rot. Bonds8

About propan-2-yl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate

propan-2-yl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate (PubChem CID 169024379) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is propan-2-yl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate
PubChem CID169024379
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namepropan-2-yl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate
SMILESCC(C)OC(=O)NCCOCCC(=O)C(C)C
InChIInChI=1S/C12H23NO4/c1-9(2)11(14)5-7-16-8-6-13-12(15)17-10(3)4/h9-10H,5-8H2,1-4H3,(H,13,15)
InChIKeyVVQZFAMXAKKDQK-UHFFFAOYSA-N
XLogP1.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate
CID 134572737
propan-2-yl N-[2-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162683918
2-methyl-N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 176577667
propan-2-yl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
CID 116656095
N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-methylsulfanylacetamide
CID 121480756
4-methyl-1-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]pentan-3-one
CID 135299160
3-[3-[2-(4-methyl-3-oxohexoxy)ethylamino]-3-oxopropoxy]-N-[2-(4-methyl-3-oxopentoxy)ethyl]propanamide
CID 138721605
6-methyl-N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]heptanamide
CID 168756309
4-methyl-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
CID 176650799
2-(propan-2-yloxycarbonylamino)ethyl carbonochloridate
CID 14073059
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one
CID 176767842
propan-2-yl N-(3-ethoxypropyl)carbamate
CID 116653800

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate?
The IUPAC name of propan-2-yl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate (CID 169024379) is propan-2-yl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate?
The canonical SMILES for propan-2-yl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate is CC(C)OC(=O)NCCOCCC(=O)C(C)C.
What is the InChIKey of propan-2-yl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate?
The InChIKey is VVQZFAMXAKKDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-9(2)11(14)5-7-16-8-6-13-12(15)17-10(3)4/h9-10H,5-8H2,1-4H3,(H,13,15).
What are the key properties of propan-2-yl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate?
propan-2-yl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate has a molecular weight of 245.32 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate is sourced from PubChem (CID 169024379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).