ethyl 3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate

C17H26O2 — CID 74412420

IUPACethyl 3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=CC1CCC(C)C2CCC(C)=C12
InChIInChI=1S/C17H26O2/c1-5-19-17(18)13(4)10-14-8-6-11(2)15-9-7-12(3)16(14)15/h10-11,14-15H,5-9H2,1-4H3
InChIKeyOCTZTAKSOMHLID-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.27
Rot. Bonds3

About ethyl 3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate

ethyl 3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate (PubChem CID 74412420) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is ethyl 3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate
PubChem CID74412420
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Nameethyl 3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=CC1CCC(C)C2CCC(C)=C12
InChIInChI=1S/C17H26O2/c1-5-19-17(18)13(4)10-14-8-6-11(2)15-9-7-12(3)16(14)15/h10-11,14-15H,5-9H2,1-4H3
InChIKeyOCTZTAKSOMHLID-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(E)-3-[(4R,7S,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-en-1-ol
CID 71774775
(E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid;(E)-3-[(4S)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid;methyl (E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate;methyl (E)-2-methyl-3-[(4S)-1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoate;(E)-2-methyl-3-[(1S,4S)-1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoic acid;(E)-2-methyl-3-[(4S)-1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoic acid
CID 159678976
(E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enal;(E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid;(Z)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-en-1-ol;(E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-en-1-ol;[(E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enyl] hexanoate;ethyl (E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate;(E)-3-[(4S)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid;methyl (E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate;methyl (E)-3-[(4S)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate;methyl (E)-2-methyl-3-[(4S)-1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoate;(E)-2-methyl-3-[(1S,4S)-1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoic acid;(E)-2-methyl-3-[(4S)-1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoic acid
CID 161176243
ethyl 2-methyl-3-(2-methylcyclopentyl)prop-2-enoate
CID 175355413
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
ethyl 2-methyl-3-(2-methyl-5-propan-2-ylcyclopenten-1-yl)prop-2-enoate
CID 54087253
ethyl (E)-2-methyl-3-(3-methylcyclopentyl)prop-2-enoate
CID 168818421
ethyl 2-(2-methyl-5-oxocyclopentyl)-2-oxoacetate
CID 57435071
(E)-3-[(1S,4S,7R,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
CID 163032001
(E)-3-[(1S,4R,7S,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
CID 92973822
3-[(4S)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
CID 123221979
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate?
The IUPAC name of ethyl 3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate (CID 74412420) is ethyl 3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate is CCOC(=O)C(C)=CC1CCC(C)C2CCC(C)=C12.
What is the InChIKey of ethyl 3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate?
The InChIKey is OCTZTAKSOMHLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-5-19-17(18)13(4)10-14-8-6-11(2)15-9-7-12(3)16(14)15/h10-11,14-15H,5-9H2,1-4H3.
What are the key properties of ethyl 3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate?
ethyl 3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate has a molecular weight of 262.39 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate is sourced from PubChem (CID 74412420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).