1-ethyl-2,3-bis(3-methylbutoxy)benzene

C18H30O2 — CID 91472485

IUPAC1-ethyl-2,3-bis(3-methylbutoxy)benzene
SMILESCCc1cccc(OCCC(C)C)c1OCCC(C)C
InChIInChI=1S/C18H30O2/c1-6-16-8-7-9-17(19-12-10-14(2)3)18(16)20-13-11-15(4)5/h7-9,14-15H,6,10-13H2,1-5H3
InChIKeyJNATZERJUKMHFJ-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.10
Rot. Bonds9

About 1-ethyl-2,3-bis(3-methylbutoxy)benzene

1-ethyl-2,3-bis(3-methylbutoxy)benzene (PubChem CID 91472485) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-ethyl-2,3-bis(3-methylbutoxy)benzene.

Molecular Properties

Compound Name1-ethyl-2,3-bis(3-methylbutoxy)benzene
PubChem CID91472485
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name1-ethyl-2,3-bis(3-methylbutoxy)benzene
SMILESCCc1cccc(OCCC(C)C)c1OCCC(C)C
InChIInChI=1S/C18H30O2/c1-6-16-8-7-9-17(19-12-10-14(2)3)18(16)20-13-11-15(4)5/h7-9,14-15H,6,10-13H2,1-5H3
InChIKeyJNATZERJUKMHFJ-UHFFFAOYSA-N
XLogP5.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene
CID 43366787
2-(3-methylbutoxy)-1-prop-2-enyl-3-propoxybenzene
CID 24770494
[3-methoxy-2-(3-methylbutoxy)phenyl]methanamine
CID 43471421
4-(3-methylbutoxy)-1H-indole
CID 141124794
1-[3-methoxy-2-(3-methylbutoxy)phenyl]propan-2-amine
CID 60907892
1-(bromomethyl)-2-(3-methylbutoxy)benzene
CID 43141565
N-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]propan-2-amine
CID 43472032
N-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 54847891
ethane;1-ethyl-2-methoxy-3-propoxybenzene
CID 143988437
1-(4-methylpentoxy)naphthalene
CID 83168126
N-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]-1-phenylpropan-1-amine
CID 54848699
N-[[3-methoxy-2-(4-methylpentoxy)phenyl]methyl]ethanamine
CID 83152328

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3-bis(3-methylbutoxy)benzene?
The IUPAC name of 1-ethyl-2,3-bis(3-methylbutoxy)benzene (CID 91472485) is 1-ethyl-2,3-bis(3-methylbutoxy)benzene.
What is the SMILES notation for 1-ethyl-2,3-bis(3-methylbutoxy)benzene?
The canonical SMILES for 1-ethyl-2,3-bis(3-methylbutoxy)benzene is CCc1cccc(OCCC(C)C)c1OCCC(C)C.
What is the InChIKey of 1-ethyl-2,3-bis(3-methylbutoxy)benzene?
The InChIKey is JNATZERJUKMHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-6-16-8-7-9-17(19-12-10-14(2)3)18(16)20-13-11-15(4)5/h7-9,14-15H,6,10-13H2,1-5H3.
What are the key properties of 1-ethyl-2,3-bis(3-methylbutoxy)benzene?
1-ethyl-2,3-bis(3-methylbutoxy)benzene has a molecular weight of 278.44 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-bis(3-methylbutoxy)benzene is sourced from PubChem (CID 91472485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).