(3-ethyl-2-methyl-7-propylcyclohepta-1,3,6-trien-1-yl)phosphane

C13H21P — CID 166651426

IUPAC(3-ethyl-2-methyl-7-propylcyclohepta-1,3,6-trien-1-yl)phosphane
SMILESCCCC1=CCC=C(CC)C(C)=C1P
InChIInChI=1S/C13H21P/c1-4-7-12-9-6-8-11(5-2)10(3)13(12)14/h8-9H,4-7,14H2,1-3H3
InChIKeyZRQFOTWTWDXDBA-UHFFFAOYSA-N
MW208.28 g/mol
LogP4.60
Rot. Bonds3

About (3-ethyl-2-methyl-7-propylcyclohepta-1,3,6-trien-1-yl)phosphane

(3-ethyl-2-methyl-7-propylcyclohepta-1,3,6-trien-1-yl)phosphane (PubChem CID 166651426) has the molecular formula C13H21P and a molecular weight of 208.28 g/mol. Its IUPAC name is (3-ethyl-2-methyl-7-propylcyclohepta-1,3,6-trien-1-yl)phosphane.

Molecular Properties

Compound Name(3-ethyl-2-methyl-7-propylcyclohepta-1,3,6-trien-1-yl)phosphane
PubChem CID166651426
Molecular FormulaC13H21P
Molecular Weight208.28 g/mol
Exact Mass208.14
IUPAC Name(3-ethyl-2-methyl-7-propylcyclohepta-1,3,6-trien-1-yl)phosphane
SMILESCCCC1=CCC=C(CC)C(C)=C1P
InChIInChI=1S/C13H21P/c1-4-7-12-9-6-8-11(5-2)10(3)13(12)14/h8-9H,4-7,14H2,1-3H3
InChIKeyZRQFOTWTWDXDBA-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-ethyl-2-methyl-7-propylcyclohepta-1,3,6-trien-1-yl)phosphane?
The IUPAC name of (3-ethyl-2-methyl-7-propylcyclohepta-1,3,6-trien-1-yl)phosphane (CID 166651426) is (3-ethyl-2-methyl-7-propylcyclohepta-1,3,6-trien-1-yl)phosphane.
What is the SMILES notation for (3-ethyl-2-methyl-7-propylcyclohepta-1,3,6-trien-1-yl)phosphane?
The canonical SMILES for (3-ethyl-2-methyl-7-propylcyclohepta-1,3,6-trien-1-yl)phosphane is CCCC1=CCC=C(CC)C(C)=C1P.
What is the InChIKey of (3-ethyl-2-methyl-7-propylcyclohepta-1,3,6-trien-1-yl)phosphane?
The InChIKey is ZRQFOTWTWDXDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21P/c1-4-7-12-9-6-8-11(5-2)10(3)13(12)14/h8-9H,4-7,14H2,1-3H3.
What are the key properties of (3-ethyl-2-methyl-7-propylcyclohepta-1,3,6-trien-1-yl)phosphane?
(3-ethyl-2-methyl-7-propylcyclohepta-1,3,6-trien-1-yl)phosphane has a molecular weight of 208.28 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2-methyl-7-propylcyclohepta-1,3,6-trien-1-yl)phosphane is sourced from PubChem (CID 166651426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).