(1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphane;1-methyl-4-[(2E)-5-methylhexa-2,5-dien-2-yl]benzene

C22H31P — CID 142975654

IUPAC(1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphane;1-methyl-4-[(2E)-5-methylhexa-2,5-dien-2-yl]benzene
SMILESC=C(C)C/C=C(\C)c1ccc(C)cc1.CC1=CCC(C)(P)C=C1
InChIInChI=1S/C14H18.C8H13P/c1-11(2)5-8-13(4)14-9-6-12(3)7-10-14;1-7-3-5-8(2,9)6-4-7/h6-10H,1,5H2,2-4H3;3-5H,6,9H2,1-2H3/b13-8+;
InChIKeySLZQIRLKCMEEKM-FNXZNAJJSA-N
MW326.46 g/mol
LogP6.89
Rot. Bonds3

About (1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphane;1-methyl-4-[(2E)-5-methylhexa-2,5-dien-2-yl]benzene

(1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphane;1-methyl-4-[(2E)-5-methylhexa-2,5-dien-2-yl]benzene (PubChem CID 142975654) has the molecular formula C22H31P and a molecular weight of 326.46 g/mol. Its IUPAC name is (1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphane;1-methyl-4-[(2E)-5-methylhexa-2,5-dien-2-yl]benzene.

Molecular Properties

Compound Name(1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphane;1-methyl-4-[(2E)-5-methylhexa-2,5-dien-2-yl]benzene
PubChem CID142975654
Molecular FormulaC22H31P
Molecular Weight326.46 g/mol
Exact Mass326.22
IUPAC Name(1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphane;1-methyl-4-[(2E)-5-methylhexa-2,5-dien-2-yl]benzene
SMILESC=C(C)C/C=C(\C)c1ccc(C)cc1.CC1=CCC(C)(P)C=C1
InChIInChI=1S/C14H18.C8H13P/c1-11(2)5-8-13(4)14-9-6-12(3)7-10-14;1-7-3-5-8(2,9)6-4-7/h6-10H,1,5H2,2-4H3;3-5H,6,9H2,1-2H3/b13-8+;
InChIKeySLZQIRLKCMEEKM-FNXZNAJJSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.46
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 (1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphane;1-methyl-4-[(2E)-5-methylhexa-2,5-dien-2-yl]benzene?
The IUPAC name of (1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphane;1-methyl-4-[(2E)-5-methylhexa-2,5-dien-2-yl]benzene (CID 142975654) is (1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphane;1-methyl-4-[(2E)-5-methylhexa-2,5-dien-2-yl]benzene.
What is the SMILES notation for (1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphane;1-methyl-4-[(2E)-5-methylhexa-2,5-dien-2-yl]benzene?
The canonical SMILES for (1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphane;1-methyl-4-[(2E)-5-methylhexa-2,5-dien-2-yl]benzene is C=C(C)C/C=C(\C)c1ccc(C)cc1.CC1=CCC(C)(P)C=C1.
What is the InChIKey of (1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphane;1-methyl-4-[(2E)-5-methylhexa-2,5-dien-2-yl]benzene?
The InChIKey is SLZQIRLKCMEEKM-FNXZNAJJSA-N. The full InChI is InChI=1S/C14H18.C8H13P/c1-11(2)5-8-13(4)14-9-6-12(3)7-10-14;1-7-3-5-8(2,9)6-4-7/h6-10H,1,5H2,2-4H3;3-5H,6,9H2,1-2H3/b13-8+;.
What are the key properties of (1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphane;1-methyl-4-[(2E)-5-methylhexa-2,5-dien-2-yl]benzene?
(1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphane;1-methyl-4-[(2E)-5-methylhexa-2,5-dien-2-yl]benzene has a molecular weight of 326.46 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphane;1-methyl-4-[(2E)-5-methylhexa-2,5-dien-2-yl]benzene is sourced from PubChem (CID 142975654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).