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

C18H24O4 — CID 10590620

IUPACmethyl (1R,6S)-3-methyl-1-[(E)-4-methyl-5-oxopent-3-enyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
SMILESC=C(C)[C@@H]1CC=C(C)C(=O)[C@]1(CC/C=C(\C)C=O)C(=O)OC
InChIInChI=1S/C18H24O4/c1-12(2)15-9-8-14(4)16(20)18(15,17(21)22-5)10-6-7-13(3)11-19/h7-8,11,15H,1,6,9-10H2,2-5H3/b13-7+/t15-,18+/m0/s1
InChIKeyUQNRQGXVVGDMIB-OOXPDHLJSA-N
MW304.39 g/mol
LogP3.18
Rot. Bonds6

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

methyl (1R,6S)-3-methyl-1-[(E)-4-methyl-5-oxopent-3-enyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 10590620) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl (1R,6S)-3-methyl-1-[(E)-4-methyl-5-oxopent-3-enyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S)-3-methyl-1-[(E)-4-methyl-5-oxopent-3-enyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID10590620
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namemethyl (1R,6S)-3-methyl-1-[(E)-4-methyl-5-oxopent-3-enyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
SMILESC=C(C)[C@@H]1CC=C(C)C(=O)[C@]1(CC/C=C(\C)C=O)C(=O)OC
InChIInChI=1S/C18H24O4/c1-12(2)15-9-8-14(4)16(20)18(15,17(21)22-5)10-6-7-13(3)11-19/h7-8,11,15H,1,6,9-10H2,2-5H3/b13-7+/t15-,18+/m0/s1
InChIKeyUQNRQGXVVGDMIB-OOXPDHLJSA-N
XLogP3.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

(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 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 12576899
3-Cyclohexene-1-carboxylic acid, 1-acetyl-4,6-dimethyl-, ethyl ester
CID 106763
methyl (1R,6S)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
CID 12116810
Ethyl 1,4-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 12634562
(1,3-Dimethyl-2-oxocyclohex-3-en-1-yl)methyl acetate
CID 14015465
Methyl 1,3-dimethyl-2,5-dioxocyclohex-3-ene-1-carboxylate
CID 14482966
Ethyl 3-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 16099663
3,5,7,9,13-Pentamethyloxacyclo-tetradeca-5,11-diene-2,4,10-trione
CID 129655983
propan-2-yl (1R,6S)-1-formyl-4,6-dimethylcyclohex-3-ene-1-carboxylate
CID 134980229
propan-2-yl (1R,6S)-1-formyl-3,6-dimethylcyclohex-3-ene-1-carboxylate
CID 134991067

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S)-3-methyl-1-[(E)-4-methyl-5-oxopent-3-enyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,6S)-3-methyl-1-[(E)-4-methyl-5-oxopent-3-enyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate (CID 10590620) is methyl (1R,6S)-3-methyl-1-[(E)-4-methyl-5-oxopent-3-enyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6S)-3-methyl-1-[(E)-4-methyl-5-oxopent-3-enyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6S)-3-methyl-1-[(E)-4-methyl-5-oxopent-3-enyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate is C=C(C)[C@@H]1CC=C(C)C(=O)[C@]1(CC/C=C(\C)C=O)C(=O)OC.
What is the InChIKey of methyl (1R,6S)-3-methyl-1-[(E)-4-methyl-5-oxopent-3-enyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is UQNRQGXVVGDMIB-OOXPDHLJSA-N. The full InChI is InChI=1S/C18H24O4/c1-12(2)15-9-8-14(4)16(20)18(15,17(21)22-5)10-6-7-13(3)11-19/h7-8,11,15H,1,6,9-10H2,2-5H3/b13-7+/t15-,18+/m0/s1.
What are the key properties of methyl (1R,6S)-3-methyl-1-[(E)-4-methyl-5-oxopent-3-enyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
methyl (1R,6S)-3-methyl-1-[(E)-4-methyl-5-oxopent-3-enyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S)-3-methyl-1-[(E)-4-methyl-5-oxopent-3-enyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10590620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).