5-diethoxyphosphoryl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol

C19H35O4P — CID 141263656

IUPAC5-diethoxyphosphoryl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol
SMILESCCOP(=O)(CCC(C)(O)C=CC1=C(C)CCCC1(C)C)OCC
InChIInChI=1S/C19H35O4P/c1-7-22-24(21,23-8-2)15-14-19(6,20)13-11-17-16(3)10-9-12-18(17,4)5/h11,13,20H,7-10,12,14-15H2,1-6H3
InChIKeyWDHCZTRFSIMDEW-UHFFFAOYSA-N
MW358.46 g/mol
LogP5.48
Rot. Bonds9

About 5-diethoxyphosphoryl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol

5-diethoxyphosphoryl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol (PubChem CID 141263656) has the molecular formula C19H35O4P and a molecular weight of 358.46 g/mol. Its IUPAC name is 5-diethoxyphosphoryl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol.

Molecular Properties

Compound Name5-diethoxyphosphoryl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol
PubChem CID141263656
Molecular FormulaC19H35O4P
Molecular Weight358.46 g/mol
Exact Mass358.23
IUPAC Name5-diethoxyphosphoryl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol
SMILESCCOP(=O)(CCC(C)(O)C=CC1=C(C)CCCC1(C)C)OCC
InChIInChI=1S/C19H35O4P/c1-7-22-24(21,23-8-2)15-14-19(6,20)13-11-17-16(3)10-9-12-18(17,4)5/h11,13,20H,7-10,12,14-15H2,1-6H3
InChIKeyWDHCZTRFSIMDEW-UHFFFAOYSA-N
XLogP5.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.46
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-diethoxyphosphoryl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-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

Retinol phosphate
CID 6438395
Diethyl [(2e,4e)-1-hydroxy-1,5-dimethyl-7-(2,6,6-trimethyl-1-cyclohexyl)-2,4-heptadienyl]phosphonate
CID 129768761
[3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate
CID 121995
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate
CID 6504905
4-[Bis(8-methylnonoxy)phosphorylmethyl]-1,5-ditert-butylcyclohexa-2,4-dien-1-ol
CID 88466477
4-[Bis(6-methylheptoxy)phosphorylmethyl]-1,5-ditert-butylcyclohexa-2,4-dien-1-ol
CID 88466510
3,5-Ditert-butyl-1-(1-phosphonatopropyl)cyclohexa-2,4-dien-1-ol;nickel(2+)
CID 88662839
1,6-Ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol
CID 88704683
2-(5-Dipropoxyphosphoryl-3-methylpenta-1,3,4-trienyl)-1,3,3-trimethylcyclohexene
CID 139889460
2-[5-Di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3,4-trienyl]-1,3,3-trimethylcyclohexene
CID 139889463
(3,5-Ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid
CID 141022268
[5-(3-Hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl]phosphonic acid
CID 141144140

Frequently Asked Questions

What is the IUPAC name of 5-diethoxyphosphoryl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol?
The IUPAC name of 5-diethoxyphosphoryl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol (CID 141263656) is 5-diethoxyphosphoryl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol.
What is the SMILES notation for 5-diethoxyphosphoryl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol?
The canonical SMILES for 5-diethoxyphosphoryl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol is CCOP(=O)(CCC(C)(O)C=CC1=C(C)CCCC1(C)C)OCC.
What is the InChIKey of 5-diethoxyphosphoryl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol?
The InChIKey is WDHCZTRFSIMDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35O4P/c1-7-22-24(21,23-8-2)15-14-19(6,20)13-11-17-16(3)10-9-12-18(17,4)5/h11,13,20H,7-10,12,14-15H2,1-6H3.
What are the key properties of 5-diethoxyphosphoryl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol?
5-diethoxyphosphoryl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol has a molecular weight of 358.46 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diethoxyphosphoryl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol is sourced from PubChem (CID 141263656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).