3-methoxybutyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate

C16H27NO3 — CID 58895185

IUPAC3-methoxybutyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate
SMILESC=C(C)C1CC=C(CNC(=O)OCCC(C)OC)CC1
InChIInChI=1S/C16H27NO3/c1-12(2)15-7-5-14(6-8-15)11-17-16(18)20-10-9-13(3)19-4/h5,13,15H,1,6-11H2,2-4H3,(H,17,18)
InChIKeyCMIXZHNFTHUAEI-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.44
Rot. Bonds7

About 3-methoxybutyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate

3-methoxybutyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate (PubChem CID 58895185) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-methoxybutyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate.

Molecular Properties

Compound Name3-methoxybutyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate
PubChem CID58895185
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name3-methoxybutyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate
SMILESC=C(C)C1CC=C(CNC(=O)OCCC(C)OC)CC1
InChIInChI=1S/C16H27NO3/c1-12(2)15-7-5-14(6-8-15)11-17-16(18)20-10-9-13(3)19-4/h5,13,15H,1,6-11H2,2-4H3,(H,17,18)
InChIKeyCMIXZHNFTHUAEI-UHFFFAOYSA-N
XLogP3.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
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 3-methoxybutyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate?
The IUPAC name of 3-methoxybutyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate (CID 58895185) is 3-methoxybutyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate.
What is the SMILES notation for 3-methoxybutyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate?
The canonical SMILES for 3-methoxybutyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate is C=C(C)C1CC=C(CNC(=O)OCCC(C)OC)CC1.
What is the InChIKey of 3-methoxybutyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate?
The InChIKey is CMIXZHNFTHUAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-12(2)15-7-5-14(6-8-15)11-17-16(18)20-10-9-13(3)19-4/h5,13,15H,1,6-11H2,2-4H3,(H,17,18).
What are the key properties of 3-methoxybutyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate?
3-methoxybutyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate has a molecular weight of 281.40 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate is sourced from PubChem (CID 58895185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).