N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide

C16H27NO — CID 23425053

IUPACN-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide
SMILESCC1CCC2C1C1C(CCC2(C)NC=O)C1(C)C
InChIInChI=1S/C16H27NO/c1-10-5-6-11-13(10)14-12(15(14,2)3)7-8-16(11,4)17-9-18/h9-14H,5-8H2,1-4H3,(H,17,18)
InChIKeyKDRPIAGOHIYGEH-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.22
Rot. Bonds2

About N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide

N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide (PubChem CID 23425053) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide.

Molecular Properties

Compound NameN-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide
PubChem CID23425053
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide
SMILESCC1CCC2C1C1C(CCC2(C)NC=O)C1(C)C
InChIInChI=1S/C16H27NO/c1-10-5-6-11-13(10)14-12(15(14,2)3)7-8-16(11,4)17-9-18/h9-14H,5-8H2,1-4H3,(H,17,18)
InChIKeyKDRPIAGOHIYGEH-UHFFFAOYSA-N
XLogP3.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide?
The IUPAC name of N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide (CID 23425053) is N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide.
What is the SMILES notation for N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide?
The canonical SMILES for N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide is CC1CCC2C1C1C(CCC2(C)NC=O)C1(C)C.
What is the InChIKey of N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide?
The InChIKey is KDRPIAGOHIYGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-10-5-6-11-13(10)14-12(15(14,2)3)7-8-16(11,4)17-9-18/h9-14H,5-8H2,1-4H3,(H,17,18).
What are the key properties of N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide?
N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide has a molecular weight of 249.40 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide is sourced from PubChem (CID 23425053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).