2-[(1E,3E)-5-[ethoxy(methoxy)phosphoryl]-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene

C18H31O3P — CID 19933559

IUPAC2-[(1E,3E)-5-[ethoxy(methoxy)phosphoryl]-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
SMILESCCOP(=O)(C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OC
InChIInChI=1S/C18H31O3P/c1-7-21-22(19,20-6)14-12-15(2)10-11-17-16(3)9-8-13-18(17,4)5/h10-12H,7-9,13-14H2,1-6H3/b11-10+,15-12+
InChIKeyFYOYMLDNIDIBHF-GCHFJXRNSA-N
MW326.42 g/mol
LogP5.89
Rot. Bonds7

About 2-[(1E,3E)-5-[ethoxy(methoxy)phosphoryl]-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene

2-[(1E,3E)-5-[ethoxy(methoxy)phosphoryl]-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene (PubChem CID 19933559) has the molecular formula C18H31O3P and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[(1E,3E)-5-[ethoxy(methoxy)phosphoryl]-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3E)-5-[ethoxy(methoxy)phosphoryl]-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
PubChem CID19933559
Molecular FormulaC18H31O3P
Molecular Weight326.42 g/mol
Exact Mass326.20
IUPAC Name2-[(1E,3E)-5-[ethoxy(methoxy)phosphoryl]-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
SMILESCCOP(=O)(C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OC
InChIInChI=1S/C18H31O3P/c1-7-21-22(19,20-6)14-12-15(2)10-11-17-16(3)9-8-13-18(17,4)5/h10-12H,7-9,13-14H2,1-6H3/b11-10+,15-12+
InChIKeyFYOYMLDNIDIBHF-GCHFJXRNSA-N
XLogP5.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.42
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-5-[ethoxy(methoxy)phosphoryl]-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E,3E)-5-[ethoxy(methoxy)phosphoryl]-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene (CID 19933559) is 2-[(1E,3E)-5-[ethoxy(methoxy)phosphoryl]-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1E,3E)-5-[ethoxy(methoxy)phosphoryl]-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E,3E)-5-[ethoxy(methoxy)phosphoryl]-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene is CCOP(=O)(C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OC.
What is the InChIKey of 2-[(1E,3E)-5-[ethoxy(methoxy)phosphoryl]-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The InChIKey is FYOYMLDNIDIBHF-GCHFJXRNSA-N. The full InChI is InChI=1S/C18H31O3P/c1-7-21-22(19,20-6)14-12-15(2)10-11-17-16(3)9-8-13-18(17,4)5/h10-12H,7-9,13-14H2,1-6H3/b11-10+,15-12+.
What are the key properties of 2-[(1E,3E)-5-[ethoxy(methoxy)phosphoryl]-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
2-[(1E,3E)-5-[ethoxy(methoxy)phosphoryl]-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene has a molecular weight of 326.42 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-5-[ethoxy(methoxy)phosphoryl]-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 19933559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).