1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane

C20H27IO2 — CID 160931095

IUPAC1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane
SMILESC.CCc1cccc(C)c1C(=O)O.CCc1cccc(C)c1I
InChIInChI=1S/C10H12O2.C9H11I.CH4/c1-3-8-6-4-5-7(2)9(8)10(11)12;1-3-8-6-4-5-7(2)9(8)10;/h4-6H,3H2,1-2H3,(H,11,12);4-6H,3H2,1-2H3;1H4
InChIKeySTGWGFVDANGNIS-UHFFFAOYSA-N
MW426.34 g/mol
LogP6.05
Rot. Bonds3

About 1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane

1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane (PubChem CID 160931095) has the molecular formula C20H27IO2 and a molecular weight of 426.34 g/mol. Its IUPAC name is 1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane.

Molecular Properties

Compound Name1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane
PubChem CID160931095
Molecular FormulaC20H27IO2
Molecular Weight426.34 g/mol
Exact Mass426.11
IUPAC Name1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane
SMILESC.CCc1cccc(C)c1C(=O)O.CCc1cccc(C)c1I
InChIInChI=1S/C10H12O2.C9H11I.CH4/c1-3-8-6-4-5-7(2)9(8)10(11)12;1-3-8-6-4-5-7(2)9(8)10;/h4-6H,3H2,1-2H3,(H,11,12);4-6H,3H2,1-2H3;1H4
InChIKeySTGWGFVDANGNIS-UHFFFAOYSA-N
XLogP6.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-diethylbenzoic acid;molecular nitrogen
CID 70486014
acetic acid;1,3-diethyl-2-iodobenzene
CID 175748733
1,3-diethyl-2-iodobenzene
CID 18690512
3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one
CID 134624591
2-[[3-[(4-ethylphenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid
CID 22241581
1-(3-ethyl-2-iodophenyl)propan-2-one
CID 118824514
2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid
CID 68592642
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
2-(ethylamino)-6-methylbenzoic acid
CID 13478134
2-ethyl-6-hydrazinylbenzoic acid
CID 130775048
1-(2,6-diethylphenyl)ethanone
CID 14939611
1-ethyl-2-methylbenzene;phenol
CID 161311856

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane?
The IUPAC name of 1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane (CID 160931095) is 1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane.
What is the SMILES notation for 1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane?
The canonical SMILES for 1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane is C.CCc1cccc(C)c1C(=O)O.CCc1cccc(C)c1I.
What is the InChIKey of 1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane?
The InChIKey is STGWGFVDANGNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C9H11I.CH4/c1-3-8-6-4-5-7(2)9(8)10(11)12;1-3-8-6-4-5-7(2)9(8)10;/h4-6H,3H2,1-2H3,(H,11,12);4-6H,3H2,1-2H3;1H4.
What are the key properties of 1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane?
1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane has a molecular weight of 426.34 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane is sourced from PubChem (CID 160931095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).