methyl (Z)-2-[(E)-2-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethenyl]-4-oxobut-2-enoate

C21H30O3 — CID 101039083

IUPACmethyl (Z)-2-[(E)-2-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethenyl]-4-oxobut-2-enoate
SMILESCOC(=O)C(=C\C=O)/C=C/C1=C(C)CCC2C(C)(C)CCC[C@]12C
InChIInChI=1S/C21H30O3/c1-15-7-10-18-20(2,3)12-6-13-21(18,4)17(15)9-8-16(11-14-22)19(23)24-5/h8-9,11,14,18H,6-7,10,12-13H2,1-5H3/b9-8+,16-11-/t18?,21-/m1/s1
InChIKeyOKSRKJDSUFTILJ-YGJGNITNSA-N
MW330.47 g/mol
LogP4.78
Rot. Bonds4

About methyl (Z)-2-[(E)-2-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethenyl]-4-oxobut-2-enoate

methyl (Z)-2-[(E)-2-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethenyl]-4-oxobut-2-enoate (PubChem CID 101039083) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is methyl (Z)-2-[(E)-2-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethenyl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(E)-2-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethenyl]-4-oxobut-2-enoate
PubChem CID101039083
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Namemethyl (Z)-2-[(E)-2-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethenyl]-4-oxobut-2-enoate
SMILESCOC(=O)C(=C\C=O)/C=C/C1=C(C)CCC2C(C)(C)CCC[C@]12C
InChIInChI=1S/C21H30O3/c1-15-7-10-18-20(2,3)12-6-13-21(18,4)17(15)9-8-16(11-14-22)19(23)24-5/h8-9,11,14,18H,6-7,10,12-13H2,1-5H3/b9-8+,16-11-/t18?,21-/m1/s1
InChIKeyOKSRKJDSUFTILJ-YGJGNITNSA-N
XLogP4.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (Z)-2-[(E)-2-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethenyl]-4-oxobut-2-enoate with MolForge

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Related Compounds

(E)-4-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)but-3-en-2-one
CID 155711820
(4aR,8aR)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
CID 40561664
(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15720133
methyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14380803
ethyl 5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoate
CID 58667498
(1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10489226
methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
CID 585506
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
(2Z,4E)-3-chloro-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 10776362
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 11391111
(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10703503

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(E)-2-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethenyl]-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-2-[(E)-2-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethenyl]-4-oxobut-2-enoate (CID 101039083) is methyl (Z)-2-[(E)-2-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethenyl]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(E)-2-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethenyl]-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-2-[(E)-2-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethenyl]-4-oxobut-2-enoate is COC(=O)C(=C\C=O)/C=C/C1=C(C)CCC2C(C)(C)CCC[C@]12C.
What is the InChIKey of methyl (Z)-2-[(E)-2-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethenyl]-4-oxobut-2-enoate?
The InChIKey is OKSRKJDSUFTILJ-YGJGNITNSA-N. The full InChI is InChI=1S/C21H30O3/c1-15-7-10-18-20(2,3)12-6-13-21(18,4)17(15)9-8-16(11-14-22)19(23)24-5/h8-9,11,14,18H,6-7,10,12-13H2,1-5H3/b9-8+,16-11-/t18?,21-/m1/s1.
What are the key properties of methyl (Z)-2-[(E)-2-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethenyl]-4-oxobut-2-enoate?
methyl (Z)-2-[(E)-2-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethenyl]-4-oxobut-2-enoate has a molecular weight of 330.47 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(E)-2-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethenyl]-4-oxobut-2-enoate is sourced from PubChem (CID 101039083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).