propyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-methylprop-2-enoate

C16H26O2 — CID 175495239

IUPACpropyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-methylprop-2-enoate
SMILESCCCOC(=O)C(C)=CC1CCC2CCCCC12
InChIInChI=1S/C16H26O2/c1-3-10-18-16(17)12(2)11-14-9-8-13-6-4-5-7-15(13)14/h11,13-15H,3-10H2,1-2H3
InChIKeyJLEGTXDBCZVFRI-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.10
Rot. Bonds4

About propyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-methylprop-2-enoate

propyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-methylprop-2-enoate (PubChem CID 175495239) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is propyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Namepropyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-methylprop-2-enoate
PubChem CID175495239
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Namepropyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-methylprop-2-enoate
SMILESCCCOC(=O)C(C)=CC1CCC2CCCCC12
InChIInChI=1S/C16H26O2/c1-3-10-18-16(17)12(2)11-14-9-8-13-6-4-5-7-15(13)14/h11,13-15H,3-10H2,1-2H3
InChIKeyJLEGTXDBCZVFRI-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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'}

Analyze propyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-methylprop-2-enoate with MolForge

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Related Compounds

butyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate
CID 175495234
ethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate
CID 175495215
butyl 3-cyclohexyl-2-methylprop-2-enoate
CID 67443261
butyl (E)-3-cyclohexyl-2-methylprop-2-enoate
CID 87402631
ethyl 2-methyl-3-(2-methylcyclopentyl)prop-2-enoate
CID 175355413
2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid
CID 174410036
2-(2-methylprop-2-enoyloxy)ethyl 3-cyclohexyl-2-methylprop-2-enoate
CID 174865636
propyl (E)-3-ethoxy-2-methylprop-2-enoate
CID 88810340
propyl 4-bromo-2-methylbut-2-enoate
CID 173164924
propyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate
CID 142728117
propyl 2-cyclopentylprop-2-enoate
CID 174733277
2-(1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl 2-methylprop-2-enoate
CID 67949279

Frequently Asked Questions

What is the IUPAC name of propyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-methylprop-2-enoate?
The IUPAC name of propyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-methylprop-2-enoate (CID 175495239) is propyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-methylprop-2-enoate.
What is the SMILES notation for propyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-methylprop-2-enoate?
The canonical SMILES for propyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-methylprop-2-enoate is CCCOC(=O)C(C)=CC1CCC2CCCCC12.
What is the InChIKey of propyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-methylprop-2-enoate?
The InChIKey is JLEGTXDBCZVFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-3-10-18-16(17)12(2)11-14-9-8-13-6-4-5-7-15(13)14/h11,13-15H,3-10H2,1-2H3.
What are the key properties of propyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-methylprop-2-enoate?
propyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-methylprop-2-enoate has a molecular weight of 250.38 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-methylprop-2-enoate is sourced from PubChem (CID 175495239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).