methyl (1S,6R)-1-(3,3-diethoxypropyl)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate

C19H30O5 — CID 11067724

IUPACmethyl (1S,6R)-1-(3,3-diethoxypropyl)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
SMILESC=C(C)[C@H]1CC=C(C)C(=O)[C@@]1(CCC(OCC)OCC)C(=O)OC
InChIInChI=1S/C19H30O5/c1-7-23-16(24-8-2)11-12-19(18(21)22-6)15(13(3)4)10-9-14(5)17(19)20/h9,15-16H,3,7-8,10-12H2,1-2,4-6H3/t15-,19+/m1/s1
InChIKeyHVVQRSKBOLOMGG-BEFAXECRSA-N
MW338.44 g/mol
LogP3.44
Rot. Bonds9

About methyl (1S,6R)-1-(3,3-diethoxypropyl)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate

methyl (1S,6R)-1-(3,3-diethoxypropyl)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 11067724) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is methyl (1S,6R)-1-(3,3-diethoxypropyl)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-1-(3,3-diethoxypropyl)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID11067724
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Namemethyl (1S,6R)-1-(3,3-diethoxypropyl)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
SMILESC=C(C)[C@H]1CC=C(C)C(=O)[C@@]1(CCC(OCC)OCC)C(=O)OC
InChIInChI=1S/C19H30O5/c1-7-23-16(24-8-2)11-12-19(18(21)22-6)15(13(3)4)10-9-14(5)17(19)20/h9,15-16H,3,7-8,10-12H2,1-2,4-6H3/t15-,19+/m1/s1
InChIKeyHVVQRSKBOLOMGG-BEFAXECRSA-N
XLogP3.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-1-(3,3-diethoxypropyl)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-1-(3,3-diethoxypropyl)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate (CID 11067724) is methyl (1S,6R)-1-(3,3-diethoxypropyl)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-1-(3,3-diethoxypropyl)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-1-(3,3-diethoxypropyl)-3-methyl-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(CCC(OCC)OCC)C(=O)OC.
What is the InChIKey of methyl (1S,6R)-1-(3,3-diethoxypropyl)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is HVVQRSKBOLOMGG-BEFAXECRSA-N. The full InChI is InChI=1S/C19H30O5/c1-7-23-16(24-8-2)11-12-19(18(21)22-6)15(13(3)4)10-9-14(5)17(19)20/h9,15-16H,3,7-8,10-12H2,1-2,4-6H3/t15-,19+/m1/s1.
What are the key properties of methyl (1S,6R)-1-(3,3-diethoxypropyl)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate?
methyl (1S,6R)-1-(3,3-diethoxypropyl)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 338.44 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-1-(3,3-diethoxypropyl)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11067724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).