3-(5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol

C19H33O4P — CID 141234385

IUPAC3-(5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESCCOP(=O)(C=CC(C)=CCC1=C(C)C(O)CCC1(C)C)OCC
InChIInChI=1S/C19H33O4P/c1-7-22-24(21,23-8-2)14-12-15(3)9-10-17-16(4)18(20)11-13-19(17,5)6/h9,12,14,18,20H,7-8,10-11,13H2,1-6H3
InChIKeySEYOOTCCZWEQCK-UHFFFAOYSA-N
MW356.44 g/mol
LogP5.60
Rot. Bonds8

About 3-(5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol

3-(5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol (PubChem CID 141234385) has the molecular formula C19H33O4P and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-(5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name3-(5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol
PubChem CID141234385
Molecular FormulaC19H33O4P
Molecular Weight356.44 g/mol
Exact Mass356.21
IUPAC Name3-(5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESCCOP(=O)(C=CC(C)=CCC1=C(C)C(O)CCC1(C)C)OCC
InChIInChI=1S/C19H33O4P/c1-7-22-24(21,23-8-2)14-12-15(3)9-10-17-16(4)18(20)11-13-19(17,5)6/h9,12,14,18,20H,7-8,10-11,13H2,1-6H3
InChIKeySEYOOTCCZWEQCK-UHFFFAOYSA-N
XLogP5.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.44
LogP ≤ 55.60
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-(5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl hydroxy[6-methyl-4-(4-methylpentene-3-enyl)cyclohexyl-3-en-1-yl]methylphosphonate
CID 129768992
(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,8-diol
CID 23344957
3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,8-diol
CID 54084541
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 59256109
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate
CID 59641633
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate
CID 59715466
11-Diethoxyphosphoryl-6-ethenylundec-2-ene-1,8-diol
CID 60086404
(3,5-Ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methyl-ethoxy-hydroxy-methoxyphosphanium
CID 70923227
[4-[18-(4-Hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate
CID 72345746
[4-[18-(4-Hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate
CID 72365968
[(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dihydrogen phosphate
CID 87502969
4-[Bis(8-methylnonoxy)phosphorylmethyl]-1,5-ditert-butylcyclohexa-2,4-dien-1-ol
CID 88466477

Frequently Asked Questions

What is the IUPAC name of 3-(5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol?
The IUPAC name of 3-(5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol (CID 141234385) is 3-(5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 3-(5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for 3-(5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol is CCOP(=O)(C=CC(C)=CCC1=C(C)C(O)CCC1(C)C)OCC.
What is the InChIKey of 3-(5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol?
The InChIKey is SEYOOTCCZWEQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33O4P/c1-7-22-24(21,23-8-2)14-12-15(3)9-10-17-16(4)18(20)11-13-19(17,5)6/h9,12,14,18,20H,7-8,10-11,13H2,1-6H3.
What are the key properties of 3-(5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol?
3-(5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol has a molecular weight of 356.44 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 141234385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).