2-[4-(5,5-dimethyl-2-phenylcyclohexa-1,3-dien-1-yl)butoxy]oxane

C23H32O2 — CID 11850970

IUPAC2-[4-(5,5-dimethyl-2-phenylcyclohexa-1,3-dien-1-yl)butoxy]oxane
SMILESCC1(C)C=CC(c2ccccc2)=C(CCCCOC2CCCCO2)C1
InChIInChI=1S/C23H32O2/c1-23(2)15-14-21(19-10-4-3-5-11-19)20(18-23)12-6-8-16-24-22-13-7-9-17-25-22/h3-5,10-11,14-15,22H,6-9,12-13,16-18H2,1-2H3
InChIKeyRNUAVIWUMMHINW-UHFFFAOYSA-N
MW340.51 g/mol
LogP6.14
Rot. Bonds7

About 2-[4-(5,5-dimethyl-2-phenylcyclohexa-1,3-dien-1-yl)butoxy]oxane

2-[4-(5,5-dimethyl-2-phenylcyclohexa-1,3-dien-1-yl)butoxy]oxane (PubChem CID 11850970) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is 2-[4-(5,5-dimethyl-2-phenylcyclohexa-1,3-dien-1-yl)butoxy]oxane.

Molecular Properties

Compound Name2-[4-(5,5-dimethyl-2-phenylcyclohexa-1,3-dien-1-yl)butoxy]oxane
PubChem CID11850970
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name2-[4-(5,5-dimethyl-2-phenylcyclohexa-1,3-dien-1-yl)butoxy]oxane
SMILESCC1(C)C=CC(c2ccccc2)=C(CCCCOC2CCCCO2)C1
InChIInChI=1S/C23H32O2/c1-23(2)15-14-21(19-10-4-3-5-11-19)20(18-23)12-6-8-16-24-22-13-7-9-17-25-22/h3-5,10-11,14-15,22H,6-9,12-13,16-18H2,1-2H3
InChIKeyRNUAVIWUMMHINW-UHFFFAOYSA-N
XLogP6.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,5-dimethyl-2-phenylcyclohexa-1,3-dien-1-yl)butoxy]oxane?
The IUPAC name of 2-[4-(5,5-dimethyl-2-phenylcyclohexa-1,3-dien-1-yl)butoxy]oxane (CID 11850970) is 2-[4-(5,5-dimethyl-2-phenylcyclohexa-1,3-dien-1-yl)butoxy]oxane.
What is the SMILES notation for 2-[4-(5,5-dimethyl-2-phenylcyclohexa-1,3-dien-1-yl)butoxy]oxane?
The canonical SMILES for 2-[4-(5,5-dimethyl-2-phenylcyclohexa-1,3-dien-1-yl)butoxy]oxane is CC1(C)C=CC(c2ccccc2)=C(CCCCOC2CCCCO2)C1.
What is the InChIKey of 2-[4-(5,5-dimethyl-2-phenylcyclohexa-1,3-dien-1-yl)butoxy]oxane?
The InChIKey is RNUAVIWUMMHINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2/c1-23(2)15-14-21(19-10-4-3-5-11-19)20(18-23)12-6-8-16-24-22-13-7-9-17-25-22/h3-5,10-11,14-15,22H,6-9,12-13,16-18H2,1-2H3.
What are the key properties of 2-[4-(5,5-dimethyl-2-phenylcyclohexa-1,3-dien-1-yl)butoxy]oxane?
2-[4-(5,5-dimethyl-2-phenylcyclohexa-1,3-dien-1-yl)butoxy]oxane has a molecular weight of 340.51 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,5-dimethyl-2-phenylcyclohexa-1,3-dien-1-yl)butoxy]oxane is sourced from PubChem (CID 11850970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).