1-tert-butyl-2-heptoxybenzene

C17H28O — CID 64763672

IUPAC1-tert-butyl-2-heptoxybenzene
SMILESCCCCCCCOc1ccccc1C(C)(C)C
InChIInChI=1S/C17H28O/c1-5-6-7-8-11-14-18-16-13-10-9-12-15(16)17(2,3)4/h9-10,12-13H,5-8,11,14H2,1-4H3
InChIKeyGHGRIFWQSNEOTP-UHFFFAOYSA-N
MW248.41 g/mol
LogP5.33
Rot. Bonds7

About 1-tert-butyl-2-heptoxybenzene

1-tert-butyl-2-heptoxybenzene (PubChem CID 64763672) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-tert-butyl-2-heptoxybenzene.

Molecular Properties

Compound Name1-tert-butyl-2-heptoxybenzene
PubChem CID64763672
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name1-tert-butyl-2-heptoxybenzene
SMILESCCCCCCCOc1ccccc1C(C)(C)C
InChIInChI=1S/C17H28O/c1-5-6-7-8-11-14-18-16-13-10-9-12-15(16)17(2,3)4/h9-10,12-13H,5-8,11,14H2,1-4H3
InChIKeyGHGRIFWQSNEOTP-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(9-bromononoxy)-2-tert-butylbenzene
CID 105343207
benzene-1,2-diol;2-hexoxyphenol
CID 70150520
N-[2-[2-(2-tert-butylphenoxy)ethoxy]ethyl]butan-1-amine
CID 2280746
5-(2-tert-butylphenoxy)pentyl-(2-hydroxyethyl)azanium
CID 2251057
2-(2-tert-butylphenoxy)-N-ethylethanamine
CID 29015338
2-tridecoxyphenol
CID 67178320
2-octoxyaniline
CID 14747235
1-methyl-2-pentadecoxybenzene
CID 154641785
N-[5-(2-tert-butylphenoxy)pentyl]cyclopropanamine
CID 62451843
N-[2-(2-tert-butylphenoxy)ethyl]-2-methylpropan-2-amine
CID 54797243
2-O-(2-tert-butylphenyl) 1-O-octyl benzene-1,2-dicarboxylate
CID 157306370
5-(2-tert-butylphenoxy)pentan-2-one
CID 43793545

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-heptoxybenzene?
The IUPAC name of 1-tert-butyl-2-heptoxybenzene (CID 64763672) is 1-tert-butyl-2-heptoxybenzene.
What is the SMILES notation for 1-tert-butyl-2-heptoxybenzene?
The canonical SMILES for 1-tert-butyl-2-heptoxybenzene is CCCCCCCOc1ccccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-heptoxybenzene?
The InChIKey is GHGRIFWQSNEOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O/c1-5-6-7-8-11-14-18-16-13-10-9-12-15(16)17(2,3)4/h9-10,12-13H,5-8,11,14H2,1-4H3.
What are the key properties of 1-tert-butyl-2-heptoxybenzene?
1-tert-butyl-2-heptoxybenzene has a molecular weight of 248.41 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-heptoxybenzene is sourced from PubChem (CID 64763672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).