(3,3-dimethylcyclohepta-1,4,6-trien-1-yl) N-(6-ethenylcyclododeca-1,3,5,7,9,11-hexaen-1-yl)carbamate

C24H25NO2 — CID 123555223

IUPAC(3,3-dimethylcyclohepta-1,4,6-trien-1-yl) N-(6-ethenylcyclododeca-1,3,5,7,9,11-hexaen-1-yl)carbamate
SMILESC=CC1=CC=CC=C(NC(=O)OC2=CC(C)(C)C=CC=C2)C=CC=CC=C1
InChIInChI=1S/C24H25NO2/c1-4-20-13-7-5-6-8-15-21(16-10-9-14-20)25-23(26)27-22-17-11-12-18-24(2,3)19-22/h4-19H,1H2,2-3H3,(H,25,26)
InChIKeyMIOSAEPYDXSCDM-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.98
Rot. Bonds3

About (3,3-dimethylcyclohepta-1,4,6-trien-1-yl) N-(6-ethenylcyclododeca-1,3,5,7,9,11-hexaen-1-yl)carbamate

(3,3-dimethylcyclohepta-1,4,6-trien-1-yl) N-(6-ethenylcyclododeca-1,3,5,7,9,11-hexaen-1-yl)carbamate (PubChem CID 123555223) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (3,3-dimethylcyclohepta-1,4,6-trien-1-yl) N-(6-ethenylcyclododeca-1,3,5,7,9,11-hexaen-1-yl)carbamate.

Molecular Properties

Compound Name(3,3-dimethylcyclohepta-1,4,6-trien-1-yl) N-(6-ethenylcyclododeca-1,3,5,7,9,11-hexaen-1-yl)carbamate
PubChem CID123555223
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Name(3,3-dimethylcyclohepta-1,4,6-trien-1-yl) N-(6-ethenylcyclododeca-1,3,5,7,9,11-hexaen-1-yl)carbamate
SMILESC=CC1=CC=CC=C(NC(=O)OC2=CC(C)(C)C=CC=C2)C=CC=CC=C1
InChIInChI=1S/C24H25NO2/c1-4-20-13-7-5-6-8-15-21(16-10-9-14-20)25-23(26)27-22-17-11-12-18-24(2,3)19-22/h4-19H,1H2,2-3H3,(H,25,26)
InChIKeyMIOSAEPYDXSCDM-UHFFFAOYSA-N
XLogP5.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4E,5E)-5-[(E)-4,4-dimethylpent-2-enylidene]-4-ethylidene-1,3-oxazolidin-2-one
CID 71012702
tert-butyl N-[(2E,4E)-6-methoxy-4-methylhepta-2,4,6-trien-3-yl]carbamate
CID 88923667
6,6-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one
CID 91201490
3,6-Dihydrocyclohepta[d][1,3]oxazol-2-one;ethane
CID 142205394
4-ethenyl-5-prop-1-en-2-yl-3H-1,3-oxazol-2-one
CID 142266560
4-ethenyl-5-methyl-3H-1,3-oxazol-2-one;2-methylpent-2-ene
CID 143469015
6,6-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one;ethane
CID 143533128
[(2Z,4E,6E)-7-methyl-8-oxonona-2,4,6-trien-4-yl] N-cyclohepta-1,4,6-trien-1-ylcarbamate
CID 143548476
ethane;4-ethenyl-5-prop-1-en-2-yl-3H-1,3-oxazol-2-one
CID 143892364
3,6-Dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen
CID 144349056
5-ethenyl-4-[(Z)-2-methylbut-1-enyl]-3H-1,3-oxazol-2-one
CID 156544306
tert-butyl N-(2,5-dimethoxycyclohepta-1,3,5-trien-1-yl)carbamate
CID 164069159

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylcyclohepta-1,4,6-trien-1-yl) N-(6-ethenylcyclododeca-1,3,5,7,9,11-hexaen-1-yl)carbamate?
The IUPAC name of (3,3-dimethylcyclohepta-1,4,6-trien-1-yl) N-(6-ethenylcyclododeca-1,3,5,7,9,11-hexaen-1-yl)carbamate (CID 123555223) is (3,3-dimethylcyclohepta-1,4,6-trien-1-yl) N-(6-ethenylcyclododeca-1,3,5,7,9,11-hexaen-1-yl)carbamate.
What is the SMILES notation for (3,3-dimethylcyclohepta-1,4,6-trien-1-yl) N-(6-ethenylcyclododeca-1,3,5,7,9,11-hexaen-1-yl)carbamate?
The canonical SMILES for (3,3-dimethylcyclohepta-1,4,6-trien-1-yl) N-(6-ethenylcyclododeca-1,3,5,7,9,11-hexaen-1-yl)carbamate is C=CC1=CC=CC=C(NC(=O)OC2=CC(C)(C)C=CC=C2)C=CC=CC=C1.
What is the InChIKey of (3,3-dimethylcyclohepta-1,4,6-trien-1-yl) N-(6-ethenylcyclododeca-1,3,5,7,9,11-hexaen-1-yl)carbamate?
The InChIKey is MIOSAEPYDXSCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2/c1-4-20-13-7-5-6-8-15-21(16-10-9-14-20)25-23(26)27-22-17-11-12-18-24(2,3)19-22/h4-19H,1H2,2-3H3,(H,25,26).
What are the key properties of (3,3-dimethylcyclohepta-1,4,6-trien-1-yl) N-(6-ethenylcyclododeca-1,3,5,7,9,11-hexaen-1-yl)carbamate?
(3,3-dimethylcyclohepta-1,4,6-trien-1-yl) N-(6-ethenylcyclododeca-1,3,5,7,9,11-hexaen-1-yl)carbamate has a molecular weight of 359.47 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylcyclohepta-1,4,6-trien-1-yl) N-(6-ethenylcyclododeca-1,3,5,7,9,11-hexaen-1-yl)carbamate is sourced from PubChem (CID 123555223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).