tert-butyl N-[6-methyl-3-[(2-methylcyclohexyl)methyl]hept-2-en-4-yl]carbamate

C21H39NO2 — CID 123910087

IUPACtert-butyl N-[6-methyl-3-[(2-methylcyclohexyl)methyl]hept-2-en-4-yl]carbamate
SMILESCC=C(CC1CCCCC1C)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO2/c1-8-17(14-18-12-10-9-11-16(18)4)19(13-15(2)3)22-20(23)24-21(5,6)7/h8,15-16,18-19H,9-14H2,1-7H3,(H,22,23)
InChIKeyKEBRCBGUJCTJJD-UHFFFAOYSA-N
MW337.55 g/mol
LogP6.09
Rot. Bonds6

About tert-butyl N-[6-methyl-3-[(2-methylcyclohexyl)methyl]hept-2-en-4-yl]carbamate

tert-butyl N-[6-methyl-3-[(2-methylcyclohexyl)methyl]hept-2-en-4-yl]carbamate (PubChem CID 123910087) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is tert-butyl N-[6-methyl-3-[(2-methylcyclohexyl)methyl]hept-2-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-methyl-3-[(2-methylcyclohexyl)methyl]hept-2-en-4-yl]carbamate
PubChem CID123910087
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Nametert-butyl N-[6-methyl-3-[(2-methylcyclohexyl)methyl]hept-2-en-4-yl]carbamate
SMILESCC=C(CC1CCCCC1C)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO2/c1-8-17(14-18-12-10-9-11-16(18)4)19(13-15(2)3)22-20(23)24-21(5,6)7/h8,15-16,18-19H,9-14H2,1-7H3,(H,22,23)
InChIKeyKEBRCBGUJCTJJD-UHFFFAOYSA-N
XLogP6.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-methyl-3-[(2-methylcyclohexyl)methyl]hept-2-en-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 164076067
CID 164076067
CID 20192758
CID 20192758
CID 14952108
CID 14952108
CID 124704220
CID 124704220
CID 162397481
CID 162397481
CID 178251143
CID 178251143
CID 178251154
CID 178251154
CID 11012323
CID 11012323
CID 14012613
CID 14012613
CID 14212989
CID 14212989
CID 14212992
CID 14212992
CID 15601529
CID 15601529

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-methyl-3-[(2-methylcyclohexyl)methyl]hept-2-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-methyl-3-[(2-methylcyclohexyl)methyl]hept-2-en-4-yl]carbamate (CID 123910087) is tert-butyl N-[6-methyl-3-[(2-methylcyclohexyl)methyl]hept-2-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-methyl-3-[(2-methylcyclohexyl)methyl]hept-2-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-methyl-3-[(2-methylcyclohexyl)methyl]hept-2-en-4-yl]carbamate is CC=C(CC1CCCCC1C)C(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-methyl-3-[(2-methylcyclohexyl)methyl]hept-2-en-4-yl]carbamate?
The InChIKey is KEBRCBGUJCTJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO2/c1-8-17(14-18-12-10-9-11-16(18)4)19(13-15(2)3)22-20(23)24-21(5,6)7/h8,15-16,18-19H,9-14H2,1-7H3,(H,22,23).
What are the key properties of tert-butyl N-[6-methyl-3-[(2-methylcyclohexyl)methyl]hept-2-en-4-yl]carbamate?
tert-butyl N-[6-methyl-3-[(2-methylcyclohexyl)methyl]hept-2-en-4-yl]carbamate has a molecular weight of 337.55 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-methyl-3-[(2-methylcyclohexyl)methyl]hept-2-en-4-yl]carbamate is sourced from PubChem (CID 123910087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).