[2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane

C27H47P — CID 129151737

IUPAC[2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane
SMILESCCCC/C=C(\C)CCCC(C)CCCC(C)CCc1ccc(C)c(C)c1P
InChIInChI=1S/C27H47P/c1-7-8-9-12-21(2)13-10-14-22(3)15-11-16-23(4)17-19-26-20-18-24(5)25(6)27(26)28/h12,18,20,22-23H,7-11,13-17,19,28H2,1-6H3/b21-12+
InChIKeyJGROAXDQHICYRK-CIAFOILYSA-N
MW402.65 g/mol
LogP8.49
Rot. Bonds14

About [2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane

[2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane (PubChem CID 129151737) has the molecular formula C27H47P and a molecular weight of 402.65 g/mol. Its IUPAC name is [2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane.

Molecular Properties

Compound Name[2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane
PubChem CID129151737
Molecular FormulaC27H47P
Molecular Weight402.65 g/mol
Exact Mass402.34
IUPAC Name[2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane
SMILESCCCC/C=C(\C)CCCC(C)CCCC(C)CCc1ccc(C)c(C)c1P
InChIInChI=1S/C27H47P/c1-7-8-9-12-21(2)13-10-14-22(3)15-11-16-23(4)17-19-26-20-18-24(5)25(6)27(26)28/h12,18,20,22-23H,7-11,13-17,19,28H2,1-6H3/b21-12+
InChIKeyJGROAXDQHICYRK-CIAFOILYSA-N
XLogP8.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.65
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane?
The IUPAC name of [2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane (CID 129151737) is [2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane.
What is the SMILES notation for [2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane?
The canonical SMILES for [2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane is CCCC/C=C(\C)CCCC(C)CCCC(C)CCc1ccc(C)c(C)c1P.
What is the InChIKey of [2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane?
The InChIKey is JGROAXDQHICYRK-CIAFOILYSA-N. The full InChI is InChI=1S/C27H47P/c1-7-8-9-12-21(2)13-10-14-22(3)15-11-16-23(4)17-19-26-20-18-24(5)25(6)27(26)28/h12,18,20,22-23H,7-11,13-17,19,28H2,1-6H3/b21-12+.
What are the key properties of [2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane?
[2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane has a molecular weight of 402.65 g/mol, XLogP of 8.49, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane is sourced from PubChem (CID 129151737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).