ethyl 3-[(3S,3aR,4S)-3-hydroxy-7-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate

C16H24O3 — CID 66676250

IUPACethyl 3-[(3S,3aR,4S)-3-hydroxy-7-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=C[C@@H]1CCC(C)=C2CC[C@H](O)[C@@H]21
InChIInChI=1S/C16H24O3/c1-4-19-16(18)11(3)9-12-6-5-10(2)13-7-8-14(17)15(12)13/h9,12,14-15,17H,4-8H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyUCDLHBIYBQCOPM-AEGPPILISA-N
MW264.36 g/mol
LogP2.99
Rot. Bonds3

About ethyl 3-[(3S,3aR,4S)-3-hydroxy-7-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate

ethyl 3-[(3S,3aR,4S)-3-hydroxy-7-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate (PubChem CID 66676250) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is ethyl 3-[(3S,3aR,4S)-3-hydroxy-7-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(3S,3aR,4S)-3-hydroxy-7-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate
PubChem CID66676250
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Nameethyl 3-[(3S,3aR,4S)-3-hydroxy-7-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=C[C@@H]1CCC(C)=C2CC[C@H](O)[C@@H]21
InChIInChI=1S/C16H24O3/c1-4-19-16(18)11(3)9-12-6-5-10(2)13-7-8-14(17)15(12)13/h9,12,14-15,17H,4-8H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyUCDLHBIYBQCOPM-AEGPPILISA-N
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[(3S,3aR,4S)-3-hydroxy-7-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate with MolForge

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Related Compounds

ethyl 2-methyl-3-(2-methylcyclopentyl)prop-2-enoate
CID 175355413
ethyl 3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate
CID 74412420
ethyl 3-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)-2-methylprop-2-enoate
CID 175495215
ethyl 2-methyl-3-(thiolan-3-yl)prop-2-enoate
CID 107133134
ethyl 2-methyl-3-(2-methyl-5-propan-2-ylcyclopenten-1-yl)prop-2-enoate
CID 54087253
ethyl 3-(2-adamantyl)-2-methylprop-2-enoate
CID 66689875
ethyl (E)-2-methyl-3-(3-methylcyclopentyl)prop-2-enoate
CID 168818421
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
ethyl 2-(4-methylcyclohexylidene)propanoate
CID 11041686
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
ethyl 3-(dimethylamino)-2-methylprop-2-enoate
CID 54270575
ethyl 2-cyclopropyl-2-oxoacetate
CID 18370816

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S,3aR,4S)-3-hydroxy-7-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate?
The IUPAC name of 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) is ethyl 3-[(3S,3aR,4S)-3-hydroxy-7-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-[(3S,3aR,4S)-3-hydroxy-7-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-[(3S,3aR,4S)-3-hydroxy-7-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate is CCOC(=O)C(C)=C[C@@H]1CCC(C)=C2CC[C@H](O)[C@@H]21.
What is the InChIKey of ethyl 3-[(3S,3aR,4S)-3-hydroxy-7-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate?
The InChIKey is UCDLHBIYBQCOPM-AEGPPILISA-N. The full InChI is InChI=1S/C16H24O3/c1-4-19-16(18)11(3)9-12-6-5-10(2)13-7-8-14(17)15(12)13/h9,12,14-15,17H,4-8H2,1-3H3/t12-,14-,15+/m0/s1.
What are the key properties of ethyl 3-[(3S,3aR,4S)-3-hydroxy-7-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate?
ethyl 3-[(3S,3aR,4S)-3-hydroxy-7-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate has a molecular weight of 264.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S,3aR,4S)-3-hydroxy-7-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 66676250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).