acetic acid;1,3-diethyl-2-iodobenzene

C14H21IO4 — CID 175748733

IUPACacetic acid;1,3-diethyl-2-iodobenzene
SMILESCC(=O)O.CC(=O)O.CCc1cccc(CC)c1I
InChIInChI=1S/C10H13I.2C2H4O2/c1-3-8-6-5-7-9(4-2)10(8)11;2*1-2(3)4/h5-7H,3-4H2,1-2H3;2*1H3,(H,3,4)
InChIKeySBZGZXOTIDWBDV-UHFFFAOYSA-N
MW380.22 g/mol
LogP3.60
Rot. Bonds2

About acetic acid;1,3-diethyl-2-iodobenzene

acetic acid;1,3-diethyl-2-iodobenzene (PubChem CID 175748733) has the molecular formula C14H21IO4 and a molecular weight of 380.22 g/mol. Its IUPAC name is acetic acid;1,3-diethyl-2-iodobenzene.

Molecular Properties

Compound Nameacetic acid;1,3-diethyl-2-iodobenzene
PubChem CID175748733
Molecular FormulaC14H21IO4
Molecular Weight380.22 g/mol
Exact Mass380.05
IUPAC Nameacetic acid;1,3-diethyl-2-iodobenzene
SMILESCC(=O)O.CC(=O)O.CCc1cccc(CC)c1I
InChIInChI=1S/C10H13I.2C2H4O2/c1-3-8-6-5-7-9(4-2)10(8)11;2*1-2(3)4/h5-7H,3-4H2,1-2H3;2*1H3,(H,3,4)
InChIKeySBZGZXOTIDWBDV-UHFFFAOYSA-N
XLogP3.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-diethyl-2-iodobenzene
CID 18690512
1-(3-ethyl-2-iodophenyl)propan-2-one
CID 118824514
1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane
CID 160931095
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
carbonic acid;1,2-diethylbenzene
CID 89388803
1-(2,6-diethylphenyl)ethanone
CID 14939611
acetic acid;ethane;ethylbenzene;methane
CID 159768897
acetic acid;1-ethyl-2-phenylbenzene
CID 67681814
1-(2,3-diiodophenyl)propan-2-one
CID 118847001
2-(3-ethyl-2-iodophenyl)propanal
CID 134639687
2,6-diethylbenzoic acid;molecular nitrogen
CID 70486014
acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol
CID 71387319

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,3-diethyl-2-iodobenzene?
The IUPAC name of acetic acid;1,3-diethyl-2-iodobenzene (CID 175748733) is acetic acid;1,3-diethyl-2-iodobenzene.
What is the SMILES notation for acetic acid;1,3-diethyl-2-iodobenzene?
The canonical SMILES for acetic acid;1,3-diethyl-2-iodobenzene is CC(=O)O.CC(=O)O.CCc1cccc(CC)c1I.
What is the InChIKey of acetic acid;1,3-diethyl-2-iodobenzene?
The InChIKey is SBZGZXOTIDWBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13I.2C2H4O2/c1-3-8-6-5-7-9(4-2)10(8)11;2*1-2(3)4/h5-7H,3-4H2,1-2H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;1,3-diethyl-2-iodobenzene?
acetic acid;1,3-diethyl-2-iodobenzene has a molecular weight of 380.22 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,3-diethyl-2-iodobenzene is sourced from PubChem (CID 175748733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).