[(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 3-oxopentanoate

C20H32O5 — CID 71605961

IUPAC[(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 3-oxopentanoate
SMILESC=C(C)[C@@H]1CCC(COC(=O)CC(=O)CC)=C[C@H]1C(OCC)OCC
InChIInChI=1S/C20H32O5/c1-6-16(21)12-19(22)25-13-15-9-10-17(14(4)5)18(11-15)20(23-7-2)24-8-3/h11,17-18,20H,4,6-10,12-13H2,1-3,5H3/t17-,18+/m0/s1
InChIKeyJZVQGMYJXCOGKH-ZWKOTPCHSA-N
MW352.47 g/mol
LogP3.83
Rot. Bonds11

About [(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 3-oxopentanoate

[(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 3-oxopentanoate (PubChem CID 71605961) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is [(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 3-oxopentanoate.

Molecular Properties

Compound Name[(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 3-oxopentanoate
PubChem CID71605961
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name[(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 3-oxopentanoate
SMILESC=C(C)[C@@H]1CCC(COC(=O)CC(=O)CC)=C[C@H]1C(OCC)OCC
InChIInChI=1S/C20H32O5/c1-6-16(21)12-19(22)25-13-15-9-10-17(14(4)5)18(11-15)20(23-7-2)24-8-3/h11,17-18,20H,4,6-10,12-13H2,1-3,5H3/t17-,18+/m0/s1
InChIKeyJZVQGMYJXCOGKH-ZWKOTPCHSA-N
XLogP3.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.83
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 [(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 3-oxopentanoate?
The IUPAC name of [(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 3-oxopentanoate (CID 71605961) is [(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 3-oxopentanoate.
What is the SMILES notation for [(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 3-oxopentanoate?
The canonical SMILES for [(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 3-oxopentanoate is C=C(C)[C@@H]1CCC(COC(=O)CC(=O)CC)=C[C@H]1C(OCC)OCC.
What is the InChIKey of [(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 3-oxopentanoate?
The InChIKey is JZVQGMYJXCOGKH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H32O5/c1-6-16(21)12-19(22)25-13-15-9-10-17(14(4)5)18(11-15)20(23-7-2)24-8-3/h11,17-18,20H,4,6-10,12-13H2,1-3,5H3/t17-,18+/m0/s1.
What are the key properties of [(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 3-oxopentanoate?
[(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 3-oxopentanoate has a molecular weight of 352.47 g/mol, XLogP of 3.83, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 3-oxopentanoate is sourced from PubChem (CID 71605961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).