3-propan-2-yloxypropylcarbamic acid

C7H15NO3 — CID 54024677

IUPAC3-propan-2-yloxypropylcarbamic acid
SMILESCC(C)OCCCNC(=O)O
InChIInChI=1S/C7H15NO3/c1-6(2)11-5-3-4-8-7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)
InChIKeyLBIJSMKBVAVCRF-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.07
Rot. Bonds5

About 3-propan-2-yloxypropylcarbamic acid

3-propan-2-yloxypropylcarbamic acid (PubChem CID 54024677) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-propan-2-yloxypropylcarbamic acid.

Molecular Properties

Compound Name3-propan-2-yloxypropylcarbamic acid
PubChem CID54024677
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Name3-propan-2-yloxypropylcarbamic acid
SMILESCC(C)OCCCNC(=O)O
InChIInChI=1S/C7H15NO3/c1-6(2)11-5-3-4-8-7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)
InChIKeyLBIJSMKBVAVCRF-UHFFFAOYSA-N
XLogP1.07
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxypropylcarbamic acid?
The IUPAC name of 3-propan-2-yloxypropylcarbamic acid (CID 54024677) is 3-propan-2-yloxypropylcarbamic acid.
What is the SMILES notation for 3-propan-2-yloxypropylcarbamic acid?
The canonical SMILES for 3-propan-2-yloxypropylcarbamic acid is CC(C)OCCCNC(=O)O.
What is the InChIKey of 3-propan-2-yloxypropylcarbamic acid?
The InChIKey is LBIJSMKBVAVCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3/c1-6(2)11-5-3-4-8-7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 3-propan-2-yloxypropylcarbamic acid?
3-propan-2-yloxypropylcarbamic acid has a molecular weight of 161.20 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxypropylcarbamic acid is sourced from PubChem (CID 54024677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).