2-[(2-methylpropan-2-yl)oxy]-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene

C19H34O — CID 123609909

IUPAC2-[(2-methylpropan-2-yl)oxy]-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene
SMILESCC(C)C(CC(C)(C)C)C1C=CC(OC(C)(C)C)=CC1
InChIInChI=1S/C19H34O/c1-14(2)17(13-18(3,4)5)15-9-11-16(12-10-15)20-19(6,7)8/h9,11-12,14-15,17H,10,13H2,1-8H3
InChIKeyHBYRMQYSXHVCDC-UHFFFAOYSA-N
MW278.48 g/mol
LogP5.97
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxy]-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene

2-[(2-methylpropan-2-yl)oxy]-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene (PubChem CID 123609909) has the molecular formula C19H34O and a molecular weight of 278.48 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene
PubChem CID123609909
Molecular FormulaC19H34O
Molecular Weight278.48 g/mol
Exact Mass278.26
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene
SMILESCC(C)C(CC(C)(C)C)C1C=CC(OC(C)(C)C)=CC1
InChIInChI=1S/C19H34O/c1-14(2)17(13-18(3,4)5)15-9-11-16(12-10-15)20-19(6,7)8/h9,11-12,14-15,17H,10,13H2,1-8H3
InChIKeyHBYRMQYSXHVCDC-UHFFFAOYSA-N
XLogP5.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene (CID 123609909) is 2-[(2-methylpropan-2-yl)oxy]-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene is CC(C)C(CC(C)(C)C)C1C=CC(OC(C)(C)C)=CC1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene?
The InChIKey is HBYRMQYSXHVCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O/c1-14(2)17(13-18(3,4)5)15-9-11-16(12-10-15)20-19(6,7)8/h9,11-12,14-15,17H,10,13H2,1-8H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene?
2-[(2-methylpropan-2-yl)oxy]-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene has a molecular weight of 278.48 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 123609909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).