3-chloro-1-(1-diethoxyphosphorylethyl)cyclohex-2-en-1-ol

C12H22ClO4P — CID 10613905

IUPAC3-chloro-1-(1-diethoxyphosphorylethyl)cyclohex-2-en-1-ol
SMILESCCOP(=O)(OCC)C(C)C1(O)C=C(Cl)CCC1
InChIInChI=1S/C12H22ClO4P/c1-4-16-18(15,17-5-2)10(3)12(14)8-6-7-11(13)9-12/h9-10,14H,4-8H2,1-3H3
InChIKeyKVZCFIXISBAMQR-UHFFFAOYSA-N
MW296.73 g/mol
LogP3.68
Rot. Bonds6

About 3-chloro-1-(1-diethoxyphosphorylethyl)cyclohex-2-en-1-ol

3-chloro-1-(1-diethoxyphosphorylethyl)cyclohex-2-en-1-ol (PubChem CID 10613905) has the molecular formula C12H22ClO4P and a molecular weight of 296.73 g/mol. Its IUPAC name is 3-chloro-1-(1-diethoxyphosphorylethyl)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name3-chloro-1-(1-diethoxyphosphorylethyl)cyclohex-2-en-1-ol
PubChem CID10613905
Molecular FormulaC12H22ClO4P
Molecular Weight296.73 g/mol
Exact Mass296.09
IUPAC Name3-chloro-1-(1-diethoxyphosphorylethyl)cyclohex-2-en-1-ol
SMILESCCOP(=O)(OCC)C(C)C1(O)C=C(Cl)CCC1
InChIInChI=1S/C12H22ClO4P/c1-4-16-18(15,17-5-2)10(3)12(14)8-6-7-11(13)9-12/h9-10,14H,4-8H2,1-3H3
InChIKeyKVZCFIXISBAMQR-UHFFFAOYSA-N
XLogP3.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(1-diethoxyphosphorylethyl)cyclohex-2-en-1-ol?
The IUPAC name of 3-chloro-1-(1-diethoxyphosphorylethyl)cyclohex-2-en-1-ol (CID 10613905) is 3-chloro-1-(1-diethoxyphosphorylethyl)cyclohex-2-en-1-ol.
What is the SMILES notation for 3-chloro-1-(1-diethoxyphosphorylethyl)cyclohex-2-en-1-ol?
The canonical SMILES for 3-chloro-1-(1-diethoxyphosphorylethyl)cyclohex-2-en-1-ol is CCOP(=O)(OCC)C(C)C1(O)C=C(Cl)CCC1.
What is the InChIKey of 3-chloro-1-(1-diethoxyphosphorylethyl)cyclohex-2-en-1-ol?
The InChIKey is KVZCFIXISBAMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClO4P/c1-4-16-18(15,17-5-2)10(3)12(14)8-6-7-11(13)9-12/h9-10,14H,4-8H2,1-3H3.
What are the key properties of 3-chloro-1-(1-diethoxyphosphorylethyl)cyclohex-2-en-1-ol?
3-chloro-1-(1-diethoxyphosphorylethyl)cyclohex-2-en-1-ol has a molecular weight of 296.73 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(1-diethoxyphosphorylethyl)cyclohex-2-en-1-ol is sourced from PubChem (CID 10613905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).