2-[2-(diethoxymethyl)-6-methylidene-3-prop-1-en-2-ylcyclohexyl]-3-hydroxycyclopent-2-en-1-one

C20H30O4 — CID 170070078

IUPAC2-[2-(diethoxymethyl)-6-methylidene-3-prop-1-en-2-ylcyclohexyl]-3-hydroxycyclopent-2-en-1-one
SMILESC=C(C)C1CCC(=C)C(C2=C(O)CCC2=O)C1C(OCC)OCC
InChIInChI=1S/C20H30O4/c1-6-23-20(24-7-2)18-14(12(3)4)9-8-13(5)17(18)19-15(21)10-11-16(19)22/h14,17-18,20-21H,3,5-11H2,1-2,4H3
InChIKeyKQEAMTZLPATYKU-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.34
Rot. Bonds7

About 2-[2-(diethoxymethyl)-6-methylidene-3-prop-1-en-2-ylcyclohexyl]-3-hydroxycyclopent-2-en-1-one

2-[2-(diethoxymethyl)-6-methylidene-3-prop-1-en-2-ylcyclohexyl]-3-hydroxycyclopent-2-en-1-one (PubChem CID 170070078) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[2-(diethoxymethyl)-6-methylidene-3-prop-1-en-2-ylcyclohexyl]-3-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[2-(diethoxymethyl)-6-methylidene-3-prop-1-en-2-ylcyclohexyl]-3-hydroxycyclopent-2-en-1-one
PubChem CID170070078
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-[2-(diethoxymethyl)-6-methylidene-3-prop-1-en-2-ylcyclohexyl]-3-hydroxycyclopent-2-en-1-one
SMILESC=C(C)C1CCC(=C)C(C2=C(O)CCC2=O)C1C(OCC)OCC
InChIInChI=1S/C20H30O4/c1-6-23-20(24-7-2)18-14(12(3)4)9-8-13(5)17(18)19-15(21)10-11-16(19)22/h14,17-18,20-21H,3,5-11H2,1-2,4H3
InChIKeyKQEAMTZLPATYKU-UHFFFAOYSA-N
XLogP4.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-[2-(diethoxymethyl)-6-methylidene-3-prop-1-en-2-ylcyclohexyl]-3-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-[2-(diethoxymethyl)-6-methylidene-3-prop-1-en-2-ylcyclohexyl]-3-hydroxycyclopent-2-en-1-one (CID 170070078) is 2-[2-(diethoxymethyl)-6-methylidene-3-prop-1-en-2-ylcyclohexyl]-3-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[2-(diethoxymethyl)-6-methylidene-3-prop-1-en-2-ylcyclohexyl]-3-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-[2-(diethoxymethyl)-6-methylidene-3-prop-1-en-2-ylcyclohexyl]-3-hydroxycyclopent-2-en-1-one is C=C(C)C1CCC(=C)C(C2=C(O)CCC2=O)C1C(OCC)OCC.
What is the InChIKey of 2-[2-(diethoxymethyl)-6-methylidene-3-prop-1-en-2-ylcyclohexyl]-3-hydroxycyclopent-2-en-1-one?
The InChIKey is KQEAMTZLPATYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-6-23-20(24-7-2)18-14(12(3)4)9-8-13(5)17(18)19-15(21)10-11-16(19)22/h14,17-18,20-21H,3,5-11H2,1-2,4H3.
What are the key properties of 2-[2-(diethoxymethyl)-6-methylidene-3-prop-1-en-2-ylcyclohexyl]-3-hydroxycyclopent-2-en-1-one?
2-[2-(diethoxymethyl)-6-methylidene-3-prop-1-en-2-ylcyclohexyl]-3-hydroxycyclopent-2-en-1-one has a molecular weight of 334.46 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethoxymethyl)-6-methylidene-3-prop-1-en-2-ylcyclohexyl]-3-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 170070078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).