methyl (1R,6S)-3-methyl-1-[(3E)-4-methylhexa-3,5-dienyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate

C19H26O3 — CID 10780708

IUPACmethyl (1R,6S)-3-methyl-1-[(3E)-4-methylhexa-3,5-dienyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
SMILESC=C/C(C)=C/CC[C@]1(C(=O)OC)C(=O)C(C)=CC[C@H]1C(=C)C
InChIInChI=1S/C19H26O3/c1-7-14(4)9-8-12-19(18(21)22-6)16(13(2)3)11-10-15(5)17(19)20/h7,9-10,16H,1-2,8,11-12H2,3-6H3/b14-9+/t16-,19+/m0/s1
InChIKeyWESYGCFCQIREKW-SNEZHOGFSA-N
MW302.41 g/mol
LogP4.17
Rot. Bonds6

About methyl (1R,6S)-3-methyl-1-[(3E)-4-methylhexa-3,5-dienyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate

methyl (1R,6S)-3-methyl-1-[(3E)-4-methylhexa-3,5-dienyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 10780708) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is methyl (1R,6S)-3-methyl-1-[(3E)-4-methylhexa-3,5-dienyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S)-3-methyl-1-[(3E)-4-methylhexa-3,5-dienyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID10780708
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Namemethyl (1R,6S)-3-methyl-1-[(3E)-4-methylhexa-3,5-dienyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
SMILESC=C/C(C)=C/CC[C@]1(C(=O)OC)C(=O)C(C)=CC[C@H]1C(=C)C
InChIInChI=1S/C19H26O3/c1-7-14(4)9-8-12-19(18(21)22-6)16(13(2)3)11-10-15(5)17(19)20/h7,9-10,16H,1-2,8,11-12H2,3-6H3/b14-9+/t16-,19+/m0/s1
InChIKeyWESYGCFCQIREKW-SNEZHOGFSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (1R,6S)-3-methyl-1-[(3E)-4-methylhexa-3,5-dienyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
Methyl 5,5-dimethyl-2-oxocyclohex-3-enecarboxylate
CID 66820646
Methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 134151312
(6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione
CID 162884205
1,3-Dimethyl-2-oxocyclohex-3-enecarboxylic acid, methyl ester
CID 557505
methyl (Z)-7-[(1S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 117990590
methyl (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate
CID 14261439
Ethyl 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 132085082
Methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 12576899
methyl (1R,6S)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
CID 12116810
(1,3-Dimethyl-2-oxocyclohex-3-en-1-yl)methyl acetate
CID 14015465
Dimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 71573469

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S)-3-methyl-1-[(3E)-4-methylhexa-3,5-dienyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,6S)-3-methyl-1-[(3E)-4-methylhexa-3,5-dienyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate (CID 10780708) is methyl (1R,6S)-3-methyl-1-[(3E)-4-methylhexa-3,5-dienyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6S)-3-methyl-1-[(3E)-4-methylhexa-3,5-dienyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6S)-3-methyl-1-[(3E)-4-methylhexa-3,5-dienyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate is C=C/C(C)=C/CC[C@]1(C(=O)OC)C(=O)C(C)=CC[C@H]1C(=C)C.
What is the InChIKey of methyl (1R,6S)-3-methyl-1-[(3E)-4-methylhexa-3,5-dienyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is WESYGCFCQIREKW-SNEZHOGFSA-N. The full InChI is InChI=1S/C19H26O3/c1-7-14(4)9-8-12-19(18(21)22-6)16(13(2)3)11-10-15(5)17(19)20/h7,9-10,16H,1-2,8,11-12H2,3-6H3/b14-9+/t16-,19+/m0/s1.
What are the key properties of methyl (1R,6S)-3-methyl-1-[(3E)-4-methylhexa-3,5-dienyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
methyl (1R,6S)-3-methyl-1-[(3E)-4-methylhexa-3,5-dienyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S)-3-methyl-1-[(3E)-4-methylhexa-3,5-dienyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10780708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).