1,1-diethoxyethane;ethene;4-pyridin-4-ylcyclohex-3-en-1-one

C19H29NO3 — CID 67933587

IUPAC1,1-diethoxyethane;ethene;4-pyridin-4-ylcyclohex-3-en-1-one
SMILESC=C.CCOC(C)OCC.O=C1CC=C(c2ccncc2)CC1
InChIInChI=1S/C11H11NO.C6H14O2.C2H4/c13-11-3-1-9(2-4-11)10-5-7-12-8-6-10;1-4-7-6(3)8-5-2;1-2/h1,5-8H,2-4H2;6H,4-5H2,1-3H3;1-2H2
InChIKeyDRWGUKKDSOQQER-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.43
Rot. Bonds5

About 1,1-diethoxyethane;ethene;4-pyridin-4-ylcyclohex-3-en-1-one

1,1-diethoxyethane;ethene;4-pyridin-4-ylcyclohex-3-en-1-one (PubChem CID 67933587) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1,1-diethoxyethane;ethene;4-pyridin-4-ylcyclohex-3-en-1-one.

Molecular Properties

Compound Name1,1-diethoxyethane;ethene;4-pyridin-4-ylcyclohex-3-en-1-one
PubChem CID67933587
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name1,1-diethoxyethane;ethene;4-pyridin-4-ylcyclohex-3-en-1-one
SMILESC=C.CCOC(C)OCC.O=C1CC=C(c2ccncc2)CC1
InChIInChI=1S/C11H11NO.C6H14O2.C2H4/c13-11-3-1-9(2-4-11)10-5-7-12-8-6-10;1-4-7-6(3)8-5-2;1-2/h1,5-8H,2-4H2;6H,4-5H2,1-3H3;1-2H2
InChIKeyDRWGUKKDSOQQER-UHFFFAOYSA-N
XLogP4.43
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
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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Related Compounds

CID 93543
CID 93543
CID 13417302
CID 13417302
CID 13417304
CID 13417304
CID 14277762
CID 14277762
CID 14277763
CID 14277763
CID 14277765
CID 14277765
CID 14277767
CID 14277767
CID 14277772
CID 14277772
CID 14277780
CID 14277780
CID 13402571
CID 13402571
CID 14277774
CID 14277774
CID 14277777
CID 14277777

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;ethene;4-pyridin-4-ylcyclohex-3-en-1-one?
The IUPAC name of 1,1-diethoxyethane;ethene;4-pyridin-4-ylcyclohex-3-en-1-one (CID 67933587) is 1,1-diethoxyethane;ethene;4-pyridin-4-ylcyclohex-3-en-1-one.
What is the SMILES notation for 1,1-diethoxyethane;ethene;4-pyridin-4-ylcyclohex-3-en-1-one?
The canonical SMILES for 1,1-diethoxyethane;ethene;4-pyridin-4-ylcyclohex-3-en-1-one is C=C.CCOC(C)OCC.O=C1CC=C(c2ccncc2)CC1.
What is the InChIKey of 1,1-diethoxyethane;ethene;4-pyridin-4-ylcyclohex-3-en-1-one?
The InChIKey is DRWGUKKDSOQQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO.C6H14O2.C2H4/c13-11-3-1-9(2-4-11)10-5-7-12-8-6-10;1-4-7-6(3)8-5-2;1-2/h1,5-8H,2-4H2;6H,4-5H2,1-3H3;1-2H2.
What are the key properties of 1,1-diethoxyethane;ethene;4-pyridin-4-ylcyclohex-3-en-1-one?
1,1-diethoxyethane;ethene;4-pyridin-4-ylcyclohex-3-en-1-one has a molecular weight of 319.45 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;ethene;4-pyridin-4-ylcyclohex-3-en-1-one is sourced from PubChem (CID 67933587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).