ethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate

C16H26O2 — CID 175495215

IUPACethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=CC1CCC2CCCCCC12
InChIInChI=1S/C16H26O2/c1-3-18-16(17)12(2)11-14-10-9-13-7-5-4-6-8-15(13)14/h11,13-15H,3-10H2,1-2H3
InChIKeyRPHJQFMAPOENBM-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.10
Rot. Bonds3

About ethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate

ethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate (PubChem CID 175495215) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is ethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate
PubChem CID175495215
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Nameethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=CC1CCC2CCCCCC12
InChIInChI=1S/C16H26O2/c1-3-18-16(17)12(2)11-14-10-9-13-7-5-4-6-8-15(13)14/h11,13-15H,3-10H2,1-2H3
InChIKeyRPHJQFMAPOENBM-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.10
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

propyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-methylprop-2-enoate
CID 175495239
butyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate
CID 175495234
ethyl 2-methyl-3-(2-methylcyclopentyl)prop-2-enoate
CID 175355413
ethyl 3-(2-adamantyl)-2-methylprop-2-enoate
CID 66689875
ethyl (E)-2-methyl-3-(3-methylcyclopentyl)prop-2-enoate
CID 168818421
ethyl 3-[(3S,3aR,4S)-3-hydroxy-7-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate
CID 66676250
butyl 3-cyclohexyl-2-methylprop-2-enoate
CID 67443261
butyl (E)-3-cyclohexyl-2-methylprop-2-enoate
CID 87402631
ethyl 2-methyl-3-(thiolan-3-yl)prop-2-enoate
CID 107133134
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
ethyl (E)-2-chloro-3-cyclopentylprop-2-enoate
CID 100936979
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate?
The IUPAC name of ethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate (CID 175495215) is ethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate is CCOC(=O)C(C)=CC1CCC2CCCCCC12.
What is the InChIKey of ethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate?
The InChIKey is RPHJQFMAPOENBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-3-18-16(17)12(2)11-14-10-9-13-7-5-4-6-8-15(13)14/h11,13-15H,3-10H2,1-2H3.
What are the key properties of ethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate?
ethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate has a molecular weight of 250.38 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate is sourced from PubChem (CID 175495215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).