1-diethoxyphosphoryl-4-methylcyclohex-3-ene-1-carboxylic acid

C12H21O5P — CID 13360420

IUPAC1-diethoxyphosphoryl-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCCOP(=O)(OCC)C1(C(=O)O)CC=C(C)CC1
InChIInChI=1S/C12H21O5P/c1-4-16-18(15,17-5-2)12(11(13)14)8-6-10(3)7-9-12/h6H,4-5,7-9H2,1-3H3,(H,13,14)
InChIKeyZVAOTPZRLCIDAM-UHFFFAOYSA-N
MW276.27 g/mol
LogP3.21
Rot. Bonds6

About 1-diethoxyphosphoryl-4-methylcyclohex-3-ene-1-carboxylic acid

1-diethoxyphosphoryl-4-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 13360420) has the molecular formula C12H21O5P and a molecular weight of 276.27 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-4-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-diethoxyphosphoryl-4-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID13360420
Molecular FormulaC12H21O5P
Molecular Weight276.27 g/mol
Exact Mass276.11
IUPAC Name1-diethoxyphosphoryl-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCCOP(=O)(OCC)C1(C(=O)O)CC=C(C)CC1
InChIInChI=1S/C12H21O5P/c1-4-16-18(15,17-5-2)12(11(13)14)8-6-10(3)7-9-12/h6H,4-5,7-9H2,1-3H3,(H,13,14)
InChIKeyZVAOTPZRLCIDAM-UHFFFAOYSA-N
XLogP3.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-4-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-diethoxyphosphoryl-4-methylcyclohex-3-ene-1-carboxylic acid (CID 13360420) is 1-diethoxyphosphoryl-4-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-diethoxyphosphoryl-4-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-diethoxyphosphoryl-4-methylcyclohex-3-ene-1-carboxylic acid is CCOP(=O)(OCC)C1(C(=O)O)CC=C(C)CC1.
What is the InChIKey of 1-diethoxyphosphoryl-4-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZVAOTPZRLCIDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O5P/c1-4-16-18(15,17-5-2)12(11(13)14)8-6-10(3)7-9-12/h6H,4-5,7-9H2,1-3H3,(H,13,14).
What are the key properties of 1-diethoxyphosphoryl-4-methylcyclohex-3-ene-1-carboxylic acid?
1-diethoxyphosphoryl-4-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 276.27 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-4-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 13360420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).