4-(3,3-diethoxyprop-1-en-2-yl)cyclohex-2-en-1-ol

C13H22O3 — CID 134981319

IUPAC4-(3,3-diethoxyprop-1-en-2-yl)cyclohex-2-en-1-ol
SMILESC=C(C1C=CC(O)CC1)C(OCC)OCC
InChIInChI=1S/C13H22O3/c1-4-15-13(16-5-2)10(3)11-6-8-12(14)9-7-11/h6,8,11-14H,3-5,7,9H2,1-2H3
InChIKeyKAXWJNNRIJTGQU-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.27
Rot. Bonds6

About 4-(3,3-diethoxyprop-1-en-2-yl)cyclohex-2-en-1-ol

4-(3,3-diethoxyprop-1-en-2-yl)cyclohex-2-en-1-ol (PubChem CID 134981319) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-(3,3-diethoxyprop-1-en-2-yl)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name4-(3,3-diethoxyprop-1-en-2-yl)cyclohex-2-en-1-ol
PubChem CID134981319
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4-(3,3-diethoxyprop-1-en-2-yl)cyclohex-2-en-1-ol
SMILESC=C(C1C=CC(O)CC1)C(OCC)OCC
InChIInChI=1S/C13H22O3/c1-4-15-13(16-5-2)10(3)11-6-8-12(14)9-7-11/h6,8,11-14H,3-5,7,9H2,1-2H3
InChIKeyKAXWJNNRIJTGQU-UHFFFAOYSA-N
XLogP2.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(3,3-diethoxyprop-1-en-2-yl)cyclohex-2-en-1-ol?
The IUPAC name of 4-(3,3-diethoxyprop-1-en-2-yl)cyclohex-2-en-1-ol (CID 134981319) is 4-(3,3-diethoxyprop-1-en-2-yl)cyclohex-2-en-1-ol.
What is the SMILES notation for 4-(3,3-diethoxyprop-1-en-2-yl)cyclohex-2-en-1-ol?
The canonical SMILES for 4-(3,3-diethoxyprop-1-en-2-yl)cyclohex-2-en-1-ol is C=C(C1C=CC(O)CC1)C(OCC)OCC.
What is the InChIKey of 4-(3,3-diethoxyprop-1-en-2-yl)cyclohex-2-en-1-ol?
The InChIKey is KAXWJNNRIJTGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-15-13(16-5-2)10(3)11-6-8-12(14)9-7-11/h6,8,11-14H,3-5,7,9H2,1-2H3.
What are the key properties of 4-(3,3-diethoxyprop-1-en-2-yl)cyclohex-2-en-1-ol?
4-(3,3-diethoxyprop-1-en-2-yl)cyclohex-2-en-1-ol has a molecular weight of 226.32 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-diethoxyprop-1-en-2-yl)cyclohex-2-en-1-ol is sourced from PubChem (CID 134981319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).