tert-butyl 2-(3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl)-3-methylbut-3-enoate

C19H30O3 — CID 14658023

IUPACtert-butyl 2-(3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl)-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OC(C)(C)C)C1CCC2(C)CCCC(=O)C12
InChIInChI=1S/C19H30O3/c1-12(2)15(17(21)22-18(3,4)5)13-9-11-19(6)10-7-8-14(20)16(13)19/h13,15-16H,1,7-11H2,2-6H3
InChIKeyVZENVPSGDLHXJD-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.31
Rot. Bonds3

About tert-butyl 2-(3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl)-3-methylbut-3-enoate

tert-butyl 2-(3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl)-3-methylbut-3-enoate (PubChem CID 14658023) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is tert-butyl 2-(3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl)-3-methylbut-3-enoate.

Molecular Properties

Compound Nametert-butyl 2-(3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl)-3-methylbut-3-enoate
PubChem CID14658023
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Nametert-butyl 2-(3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl)-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OC(C)(C)C)C1CCC2(C)CCCC(=O)C12
InChIInChI=1S/C19H30O3/c1-12(2)15(17(21)22-18(3,4)5)13-9-11-19(6)10-7-8-14(20)16(13)19/h13,15-16H,1,7-11H2,2-6H3
InChIKeyVZENVPSGDLHXJD-UHFFFAOYSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-methylidene-10-oxospiro[4.5]decane-2-carboxylate
CID 11128295
Ethyl 2-methylidene-10-oxo-4-tributylstannylspiro[4.5]decane-3-carboxylate
CID 11731084
methyl (2S,3aS,7aR)-7a-methyl-2-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
CID 101410507
methyl 4-[(3R,3aS,7aR)-7-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]butanoate
CID 11055015
tert-butyl (2R)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-3-methylbut-3-enoate
CID 14658026
tert-butyl (1R,2S,5S,6R)-6-tert-butyl-2-methyl-3-methylidene-4-oxobicyclo[3.1.0]hexane-2-carboxylate
CID 67685448
tert-butyl (5R)-5-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
CID 118545544
tert-butyl (5R)-5-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
CID 118545545
tert-butyl (5R)-5-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
CID 123890815
Ethyl 6-methylidene-4-oxo-2,2-dipropylcyclohexane-1-carboxylate
CID 139425396
[(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate
CID 10563588
ethyl (2R)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate
CID 10591815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl)-3-methylbut-3-enoate?
The IUPAC name of tert-butyl 2-(3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl)-3-methylbut-3-enoate (CID 14658023) is tert-butyl 2-(3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl)-3-methylbut-3-enoate.
What is the SMILES notation for tert-butyl 2-(3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl)-3-methylbut-3-enoate?
The canonical SMILES for tert-butyl 2-(3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl)-3-methylbut-3-enoate is C=C(C)C(C(=O)OC(C)(C)C)C1CCC2(C)CCCC(=O)C12.
What is the InChIKey of tert-butyl 2-(3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl)-3-methylbut-3-enoate?
The InChIKey is VZENVPSGDLHXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-12(2)15(17(21)22-18(3,4)5)13-9-11-19(6)10-7-8-14(20)16(13)19/h13,15-16H,1,7-11H2,2-6H3.
What are the key properties of tert-butyl 2-(3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl)-3-methylbut-3-enoate?
tert-butyl 2-(3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl)-3-methylbut-3-enoate has a molecular weight of 306.45 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl)-3-methylbut-3-enoate is sourced from PubChem (CID 14658023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).