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

C17H29NO3 — CID 58895198

IUPAC(3-methoxy-3-methylbutyl) N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate
SMILESC=C(C)C1CC=C(CNC(=O)OCCC(C)(C)OC)CC1
InChIInChI=1S/C17H29NO3/c1-13(2)15-8-6-14(7-9-15)12-18-16(19)21-11-10-17(3,4)20-5/h6,15H,1,7-12H2,2-5H3,(H,18,19)
InChIKeySQOSKVGEUWLPAA-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.83
Rot. Bonds7

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

(3-methoxy-3-methylbutyl) N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate (PubChem CID 58895198) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate
PubChem CID58895198
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name(3-methoxy-3-methylbutyl) N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate
SMILESC=C(C)C1CC=C(CNC(=O)OCCC(C)(C)OC)CC1
InChIInChI=1S/C17H29NO3/c1-13(2)15-8-6-14(7-9-15)12-18-16(19)21-11-10-17(3,4)20-5/h6,15H,1,7-12H2,2-5H3,(H,18,19)
InChIKeySQOSKVGEUWLPAA-UHFFFAOYSA-N
XLogP3.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.83
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-methoxy-3-methylbutyl) N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate?
The IUPAC name of (3-methoxy-3-methylbutyl) N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate (CID 58895198) is (3-methoxy-3-methylbutyl) N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate?
The canonical SMILES for (3-methoxy-3-methylbutyl) N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate is C=C(C)C1CC=C(CNC(=O)OCCC(C)(C)OC)CC1.
What is the InChIKey of (3-methoxy-3-methylbutyl) N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate?
The InChIKey is SQOSKVGEUWLPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-13(2)15-8-6-14(7-9-15)12-18-16(19)21-11-10-17(3,4)20-5/h6,15H,1,7-12H2,2-5H3,(H,18,19).
What are the key properties of (3-methoxy-3-methylbutyl) N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate?
(3-methoxy-3-methylbutyl) N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate has a molecular weight of 295.42 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate is sourced from PubChem (CID 58895198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).