(8a-hydroxy-2,3,3a,4,5,5a,6,7,8,8b-decahydro-1H-acenaphthylen-1-yl) prop-2-enoate

C15H22O3 — CID 91156193

IUPAC(8a-hydroxy-2,3,3a,4,5,5a,6,7,8,8b-decahydro-1H-acenaphthylen-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1CC2CCCC3CCCC1(O)C32
InChIInChI=1S/C15H22O3/c1-2-13(16)18-12-9-11-6-3-5-10-7-4-8-15(12,17)14(10)11/h2,10-12,14,17H,1,3-9H2
InChIKeyFIMSECVKQYFQSW-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.44
Rot. Bonds2

About (8a-hydroxy-2,3,3a,4,5,5a,6,7,8,8b-decahydro-1H-acenaphthylen-1-yl) prop-2-enoate

(8a-hydroxy-2,3,3a,4,5,5a,6,7,8,8b-decahydro-1H-acenaphthylen-1-yl) prop-2-enoate (PubChem CID 91156193) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (8a-hydroxy-2,3,3a,4,5,5a,6,7,8,8b-decahydro-1H-acenaphthylen-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(8a-hydroxy-2,3,3a,4,5,5a,6,7,8,8b-decahydro-1H-acenaphthylen-1-yl) prop-2-enoate
PubChem CID91156193
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(8a-hydroxy-2,3,3a,4,5,5a,6,7,8,8b-decahydro-1H-acenaphthylen-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1CC2CCCC3CCCC1(O)C32
InChIInChI=1S/C15H22O3/c1-2-13(16)18-12-9-11-6-3-5-10-7-4-8-15(12,17)14(10)11/h2,10-12,14,17H,1,3-9H2
InChIKeyFIMSECVKQYFQSW-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dihydroxycyclohexyl) prop-2-enoate
CID 156755647
spiro[4.6]undecan-4-yl prop-2-enoate
CID 164546838
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate
CID 20727671
(2-ethyl-2-methylcyclopentyl) 2-methylprop-2-enoate;(2-ethyl-2-methylcyclopentyl) prop-2-enoate
CID 175512236
(2,6-dimethylcyclohexyl) prop-2-enoate
CID 67392274
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
[(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate
CID 20648003
(1-cyclohexyl-2-prop-2-enoyloxycyclohexyl) 2-methylprop-2-enoate
CID 141485230
[(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate
CID 124761539
[(1R,3S)-3-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate
CID 124761540
(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate
CID 122518354
[(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] prop-2-enoate
CID 11818680

Frequently Asked Questions

What is the IUPAC name of (8a-hydroxy-2,3,3a,4,5,5a,6,7,8,8b-decahydro-1H-acenaphthylen-1-yl) prop-2-enoate?
The IUPAC name of (8a-hydroxy-2,3,3a,4,5,5a,6,7,8,8b-decahydro-1H-acenaphthylen-1-yl) prop-2-enoate (CID 91156193) is (8a-hydroxy-2,3,3a,4,5,5a,6,7,8,8b-decahydro-1H-acenaphthylen-1-yl) prop-2-enoate.
What is the SMILES notation for (8a-hydroxy-2,3,3a,4,5,5a,6,7,8,8b-decahydro-1H-acenaphthylen-1-yl) prop-2-enoate?
The canonical SMILES for (8a-hydroxy-2,3,3a,4,5,5a,6,7,8,8b-decahydro-1H-acenaphthylen-1-yl) prop-2-enoate is C=CC(=O)OC1CC2CCCC3CCCC1(O)C32.
What is the InChIKey of (8a-hydroxy-2,3,3a,4,5,5a,6,7,8,8b-decahydro-1H-acenaphthylen-1-yl) prop-2-enoate?
The InChIKey is FIMSECVKQYFQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-2-13(16)18-12-9-11-6-3-5-10-7-4-8-15(12,17)14(10)11/h2,10-12,14,17H,1,3-9H2.
What are the key properties of (8a-hydroxy-2,3,3a,4,5,5a,6,7,8,8b-decahydro-1H-acenaphthylen-1-yl) prop-2-enoate?
(8a-hydroxy-2,3,3a,4,5,5a,6,7,8,8b-decahydro-1H-acenaphthylen-1-yl) prop-2-enoate has a molecular weight of 250.34 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8a-hydroxy-2,3,3a,4,5,5a,6,7,8,8b-decahydro-1H-acenaphthylen-1-yl) prop-2-enoate is sourced from PubChem (CID 91156193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).