(1R,1aR,4aS,6R,7aR,7bS)-1,6-dimethyl-4-methylidene-1-propyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene

C17H28 — CID 162835435

IUPAC(1R,1aR,4aS,6R,7aR,7bS)-1,6-dimethyl-4-methylidene-1-propyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
SMILESC=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2(C)CCC
InChIInChI=1S/C17H28/c1-5-8-17(4)15-7-6-12(3)13-9-11(2)10-14(13)16(15)17/h11,13-16H,3,5-10H2,1-2,4H3/t11-,13+,14+,15+,16-,17+/m0/s1
InChIKeyMKFRUHYCKUNEIH-LKPMVJSRSA-N
MW232.41 g/mol
LogP5.05
Rot. Bonds2

About (1R,1aR,4aS,6R,7aR,7bS)-1,6-dimethyl-4-methylidene-1-propyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene

(1R,1aR,4aS,6R,7aR,7bS)-1,6-dimethyl-4-methylidene-1-propyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene (PubChem CID 162835435) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is (1R,1aR,4aS,6R,7aR,7bS)-1,6-dimethyl-4-methylidene-1-propyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene.

Molecular Properties

Compound Name(1R,1aR,4aS,6R,7aR,7bS)-1,6-dimethyl-4-methylidene-1-propyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
PubChem CID162835435
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name(1R,1aR,4aS,6R,7aR,7bS)-1,6-dimethyl-4-methylidene-1-propyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
SMILESC=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2(C)CCC
InChIInChI=1S/C17H28/c1-5-8-17(4)15-7-6-12(3)13-9-11(2)10-14(13)16(15)17/h11,13-16H,3,5-10H2,1-2,4H3/t11-,13+,14+,15+,16-,17+/m0/s1
InChIKeyMKFRUHYCKUNEIH-LKPMVJSRSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,1aR,4aS,6R,7aR,7bS)-1,6-dimethyl-4-methylidene-1-propyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,1aR,4aS,6R,7aR,7bS)-1,6-dimethyl-4-methylidene-1-propyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene?
The IUPAC name of (1R,1aR,4aS,6R,7aR,7bS)-1,6-dimethyl-4-methylidene-1-propyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene (CID 162835435) is (1R,1aR,4aS,6R,7aR,7bS)-1,6-dimethyl-4-methylidene-1-propyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene.
What is the SMILES notation for (1R,1aR,4aS,6R,7aR,7bS)-1,6-dimethyl-4-methylidene-1-propyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene?
The canonical SMILES for (1R,1aR,4aS,6R,7aR,7bS)-1,6-dimethyl-4-methylidene-1-propyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene is C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2(C)CCC.
What is the InChIKey of (1R,1aR,4aS,6R,7aR,7bS)-1,6-dimethyl-4-methylidene-1-propyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene?
The InChIKey is MKFRUHYCKUNEIH-LKPMVJSRSA-N. The full InChI is InChI=1S/C17H28/c1-5-8-17(4)15-7-6-12(3)13-9-11(2)10-14(13)16(15)17/h11,13-16H,3,5-10H2,1-2,4H3/t11-,13+,14+,15+,16-,17+/m0/s1.
What are the key properties of (1R,1aR,4aS,6R,7aR,7bS)-1,6-dimethyl-4-methylidene-1-propyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene?
(1R,1aR,4aS,6R,7aR,7bS)-1,6-dimethyl-4-methylidene-1-propyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene has a molecular weight of 232.41 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aR,4aS,6R,7aR,7bS)-1,6-dimethyl-4-methylidene-1-propyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene is sourced from PubChem (CID 162835435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).