1,4-diethylbenzene;heptane

C17H30 — CID 175370860

IUPAC1,4-diethylbenzene;heptane
SMILESCCCCCCC.CCc1ccc(CC)cc1
InChIInChI=1S/C10H14.C7H16/c1-3-9-5-7-10(4-2)8-6-9;1-3-5-7-6-4-2/h5-8H,3-4H2,1-2H3;3-7H2,1-2H3
InChIKeyKGNNVTRREJWDHL-UHFFFAOYSA-N
MW234.43 g/mol
LogP5.79
Rot. Bonds6

About 1,4-diethylbenzene;heptane

1,4-diethylbenzene;heptane (PubChem CID 175370860) has the molecular formula C17H30 and a molecular weight of 234.43 g/mol. Its IUPAC name is 1,4-diethylbenzene;heptane.

Molecular Properties

Compound Name1,4-diethylbenzene;heptane
PubChem CID175370860
Molecular FormulaC17H30
Molecular Weight234.43 g/mol
Exact Mass234.23
IUPAC Name1,4-diethylbenzene;heptane
SMILESCCCCCCC.CCc1ccc(CC)cc1
InChIInChI=1S/C10H14.C7H16/c1-3-9-5-7-10(4-2)8-6-9;1-3-5-7-6-4-2/h5-8H,3-4H2,1-2H3;3-7H2,1-2H3
InChIKeyKGNNVTRREJWDHL-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.43
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-octacosylbenzene
CID 175218304
hexakis(decane);ethylbenzene
CID 173398562
(4-ethylphenyl)boronic acid;octane
CID 165134887
1,4-diethylbenzene;ethane
CID 91207141
alumane;1,4-diethylbenzene
CID 174296012
1-(4-ethylphenyl)undecan-2-amine
CID 115803351
1-ethyl-4-(trifluoromethyl)benzene;hexane
CID 143348513
1-ethyl-4-undecan-4-ylbenzene
CID 14568440
1-(4-ethylphenyl)decan-1-amine
CID 63412475
1-ethyl-4-octylsulfonylbenzene
CID 123657292
1-butyl-4-nonylbenzene
CID 59545302
magnesium;ethylbenzene;ethyne;heptane;bromide
CID 159805731

Frequently Asked Questions

What is the IUPAC name of 1,4-diethylbenzene;heptane?
The IUPAC name of 1,4-diethylbenzene;heptane (CID 175370860) is 1,4-diethylbenzene;heptane.
What is the SMILES notation for 1,4-diethylbenzene;heptane?
The canonical SMILES for 1,4-diethylbenzene;heptane is CCCCCCC.CCc1ccc(CC)cc1.
What is the InChIKey of 1,4-diethylbenzene;heptane?
The InChIKey is KGNNVTRREJWDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C7H16/c1-3-9-5-7-10(4-2)8-6-9;1-3-5-7-6-4-2/h5-8H,3-4H2,1-2H3;3-7H2,1-2H3.
What are the key properties of 1,4-diethylbenzene;heptane?
1,4-diethylbenzene;heptane has a molecular weight of 234.43 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethylbenzene;heptane is sourced from PubChem (CID 175370860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).