2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate

C12H18O2 — CID 20727671

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate
SMILESC=CC(=O)OC1CCC2CCCC2C1
InChIInChI=1S/C12H18O2/c1-2-12(13)14-11-7-6-9-4-3-5-10(9)8-11/h2,9-11H,1,3-8H2
InChIKeyVNYSTZXOEPSEHX-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.68
Rot. Bonds2

About 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate

2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate (PubChem CID 20727671) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate
PubChem CID20727671
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate
SMILESC=CC(=O)OC1CCC2CCCC2C1
InChIInChI=1S/C12H18O2/c1-2-12(13)14-11-7-6-9-4-3-5-10(9)8-11/h2,9-11H,1,3-8H2
InChIKeyVNYSTZXOEPSEHX-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.68
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-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)ethyl prop-2-enoate
CID 70667209
CID 159294157
CID 159294157
[4-[4-[cyclohexyl-(4-cyclohexyloxycyclohexyl)amino]cyclohexyl]cyclohexyl] prop-2-enoate
CID 140571130
[(2R,4aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] acetate
CID 123494192
[(1R,3S)-3-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate
CID 124761540
[(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate
CID 124761539
cyclohexyl prop-2-enoate;2-methylprop-1-ene
CID 174895643
cyclododecyl prop-2-enoate;prop-2-enoic acid
CID 162264812
2-(4-prop-2-enoyloxycyclohexyl)acetic acid
CID 138732597
[4-(hydroxymethyl)cyclohexyl] prop-2-enoate
CID 135259704
(2,6-dimethylcyclohexyl) prop-2-enoate
CID 67392274
[4-(4-methoxycyclohexyl)cyclohexyl] 3,4,5-tri(prop-2-enoyloxy)cyclohexane-1-carboxylate
CID 140713471

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate (CID 20727671) is 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate is C=CC(=O)OC1CCC2CCCC2C1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate?
The InChIKey is VNYSTZXOEPSEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-12(13)14-11-7-6-9-4-3-5-10(9)8-11/h2,9-11H,1,3-8H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate?
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate has a molecular weight of 194.27 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate is sourced from PubChem (CID 20727671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).