propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamate

C12H21NO3 — CID 71042912

IUPACpropan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamate
SMILESCC(C)OC(=O)NC1CCCC/C=C\C1O
InChIInChI=1S/C12H21NO3/c1-9(2)16-12(15)13-10-7-5-3-4-6-8-11(10)14/h6,8-11,14H,3-5,7H2,1-2H3,(H,13,15)/b8-6-
InChIKeyVUUHWQKPZBLWHX-VURMDHGXSA-N
MW227.30 g/mol
LogP1.98
Rot. Bonds2

About propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamate

propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamate (PubChem CID 71042912) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamate
PubChem CID71042912
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namepropan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamate
SMILESCC(C)OC(=O)NC1CCCC/C=C\C1O
InChIInChI=1S/C12H21NO3/c1-9(2)16-12(15)13-10-7-5-3-4-6-8-11(10)14/h6,8-11,14H,3-5,7H2,1-2H3,(H,13,15)/b8-6-
InChIKeyVUUHWQKPZBLWHX-VURMDHGXSA-N
XLogP1.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamate?
The IUPAC name of propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamate (CID 71042912) is propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamate is CC(C)OC(=O)NC1CCCC/C=C\C1O.
What is the InChIKey of propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamate?
The InChIKey is VUUHWQKPZBLWHX-VURMDHGXSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(2)16-12(15)13-10-7-5-3-4-6-8-11(10)14/h6,8-11,14H,3-5,7H2,1-2H3,(H,13,15)/b8-6-.
What are the key properties of propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamate?
propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamate has a molecular weight of 227.30 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(3E)-2-hydroxycyclooct-3-en-1-yl]carbamate is sourced from PubChem (CID 71042912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).