2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol

C17H28O2 — CID 46781370

IUPAC2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol
SMILESCCC(C)(CCC(C)C)[13c]1[13cH][13cH][13c](OCCO)[13cH][13cH]1
InChIInChI=1S/C17H28O2/c1-5-17(4,11-10-14(2)3)15-6-8-16(9-7-15)19-13-12-18/h6-9,14,18H,5,10-13H2,1-4H3/i6+1,7+1,8+1,9+1,15+1,16+1
InChIKeyQRFCMJANHDRHEH-CJFYFUKZSA-N
MW270.36 g/mol
LogP4.16
Rot. Bonds8

About 2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol

2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol (PubChem CID 46781370) has the molecular formula C17H28O2 and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol.

Molecular Properties

Compound Name2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol
PubChem CID46781370
Molecular FormulaC17H28O2
Molecular Weight270.36 g/mol
Exact Mass270.23
IUPAC Name2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol
SMILESCCC(C)(CCC(C)C)[13c]1[13cH][13cH][13c](OCCO)[13cH][13cH]1
InChIInChI=1S/C17H28O2/c1-5-17(4,11-10-14(2)3)15-6-8-16(9-7-15)19-13-12-18/h6-9,14,18H,5,10-13H2,1-4H3/i6+1,7+1,8+1,9+1,15+1,16+1
InChIKeyQRFCMJANHDRHEH-CJFYFUKZSA-N
XLogP4.16
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-5-methylhexan-2-yl]phenoxy]ethanol
CID 21187272
2-[4-[5-[4-(2-hydroxyethoxy)phenyl]-5-methylheptan-3-yl]phenoxy]ethanol
CID 118680088
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(3-methyloctan-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 100925879
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(3-methyloctan-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 100925876
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(3-methyloctan-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 100925878
2-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-ol
CID 117300551
2-[2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethanol
CID 15607829
2-[4-[3-[4-(2-hydroxyethoxy)phenyl]octan-3-yl]phenoxy]ethanol
CID 139831972
2-[4-[2-[4-(2-hydroxyethoxy)phenyl]dodecan-2-yl]phenoxy]ethanol
CID 139685224
2-[4-(2-methyloctan-2-yl)phenoxy]ethanol
CID 102437281
2-[2-[2-[2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 71322665
2-[2-[4-[2-[4-(2-ethoxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethanol
CID 176854878

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol?
The IUPAC name of 2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol (CID 46781370) is 2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol.
What is the SMILES notation for 2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol?
The canonical SMILES for 2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol is CCC(C)(CCC(C)C)[13c]1[13cH][13cH][13c](OCCO)[13cH][13cH]1.
What is the InChIKey of 2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol?
The InChIKey is QRFCMJANHDRHEH-CJFYFUKZSA-N. The full InChI is InChI=1S/C17H28O2/c1-5-17(4,11-10-14(2)3)15-6-8-16(9-7-15)19-13-12-18/h6-9,14,18H,5,10-13H2,1-4H3/i6+1,7+1,8+1,9+1,15+1,16+1.
What are the key properties of 2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol?
2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol has a molecular weight of 270.36 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol is sourced from PubChem (CID 46781370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).