(1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate

C18H30O2 — CID 164546618

IUPAC(1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)C(CC)CC2CCCCCC21
InChIInChI=1S/C18H30O2/c1-5-15-12-14-10-8-7-9-11-16(14)18(15,6-2)20-17(19)13(3)4/h14-16H,3,5-12H2,1-2,4H3
InChIKeyZZRGICWIDNTNMZ-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.88
Rot. Bonds4

About (1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate

(1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate (PubChem CID 164546618) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate
PubChem CID164546618
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)C(CC)CC2CCCCCC21
InChIInChI=1S/C18H30O2/c1-5-15-12-14-10-8-7-9-11-16(14)18(15,6-2)20-17(19)13(3)4/h14-16H,3,5-12H2,1-2,4H3
InChIKeyZZRGICWIDNTNMZ-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate
CID 66612867
(1,2-diethylcyclooctyl) 2-methylprop-2-enoate
CID 175495311
(1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate
CID 122533391
(8-ethyl-8-tricyclo[5.3.1.04,9]undecanyl) 2-methylprop-2-enoate
CID 148584656
[1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate
CID 122533352
(1-butyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl) 2-methylprop-2-enoate
CID 164546899
(2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate
CID 58887066
(1-cyclohexyl-2-methylcyclohexyl) 2-methylprop-2-enoate
CID 122533389
[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
(2-cyclopentyl-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate
CID 171726372
(1,4-diethylcyclohexyl) 2-methylprop-2-enoate
CID 58844030
1-tricyclo[3.2.1.02,7]octanyl 2-methylprop-2-enoate
CID 155725185

Frequently Asked Questions

What is the IUPAC name of (1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate (CID 164546618) is (1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)C(CC)CC2CCCCCC21.
What is the InChIKey of (1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate?
The InChIKey is ZZRGICWIDNTNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-5-15-12-14-10-8-7-9-11-16(14)18(15,6-2)20-17(19)13(3)4/h14-16H,3,5-12H2,1-2,4H3.
What are the key properties of (1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate?
(1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate has a molecular weight of 278.44 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 164546618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).