ethane;ethylbenzene;1-ethyl-4-fluorobenzene;1-hexyl-2-methylcycloheptane

C32H53F — CID 142139077

IUPACethane;ethylbenzene;1-ethyl-4-fluorobenzene;1-hexyl-2-methylcycloheptane
SMILESCC.CCCCCCC1CCCCCC1C.CCc1ccc(F)cc1.CCc1ccccc1
InChIInChI=1S/C14H28.C8H9F.C8H10.C2H6/c1-3-4-5-8-11-14-12-9-6-7-10-13(14)2;1-2-7-3-5-8(9)6-4-7;1-2-8-6-4-3-5-7-8;1-2/h13-14H,3-12H2,1-2H3;3-6H,2H2,1H3;3-7H,2H2,1H3;1-2H3
InChIKeyRRSOPFJUGDELPW-UHFFFAOYSA-N
MW456.77 g/mol
LogP10.84
Rot. Bonds7

About ethane;ethylbenzene;1-ethyl-4-fluorobenzene;1-hexyl-2-methylcycloheptane

ethane;ethylbenzene;1-ethyl-4-fluorobenzene;1-hexyl-2-methylcycloheptane (PubChem CID 142139077) has the molecular formula C32H53F and a molecular weight of 456.77 g/mol. Its IUPAC name is ethane;ethylbenzene;1-ethyl-4-fluorobenzene;1-hexyl-2-methylcycloheptane.

Molecular Properties

Compound Nameethane;ethylbenzene;1-ethyl-4-fluorobenzene;1-hexyl-2-methylcycloheptane
PubChem CID142139077
Molecular FormulaC32H53F
Molecular Weight456.77 g/mol
Exact Mass456.41
IUPAC Nameethane;ethylbenzene;1-ethyl-4-fluorobenzene;1-hexyl-2-methylcycloheptane
SMILESCC.CCCCCCC1CCCCCC1C.CCc1ccc(F)cc1.CCc1ccccc1
InChIInChI=1S/C14H28.C8H9F.C8H10.C2H6/c1-3-4-5-8-11-14-12-9-6-7-10-13(14)2;1-2-7-3-5-8(9)6-4-7;1-2-8-6-4-3-5-7-8;1-2/h13-14H,3-12H2,1-2H3;3-6H,2H2,1H3;3-7H,2H2,1H3;1-2H3
InChIKeyRRSOPFJUGDELPW-UHFFFAOYSA-N
XLogP10.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.77
LogP ≤ 510.84
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-decyl-2-methylcyclohexane
CID 123746851
(1S)-1-butyl-2-methylcyclohexane
CID 145054487
hexakis(decane);ethylbenzene
CID 173398562
1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene
CID 56982189
1-butyl-2-methylcyclopentane;ethane
CID 143661628
1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene
CID 57204959
trans-(1R,2S)-1-butyl-2-methylcyclopentane
CID 6427719
ethylbenzene;methylcyclobutane
CID 176989756
fluorobenzene;hexane
CID 158112243
1-methyl-2-nonylcycloheptane;2-methylpentanal
CID 174407340
1,4-diethylbenzene;heptane
CID 175370860
butylbenzene;N,N-dimethylbutan-1-amine;ethylbenzene;1-fluoro-4-propylbenzene;hexane;octane;pentane;pentylbenzene
CID 159638877

Frequently Asked Questions

What is the IUPAC name of ethane;ethylbenzene;1-ethyl-4-fluorobenzene;1-hexyl-2-methylcycloheptane?
The IUPAC name of ethane;ethylbenzene;1-ethyl-4-fluorobenzene;1-hexyl-2-methylcycloheptane (CID 142139077) is ethane;ethylbenzene;1-ethyl-4-fluorobenzene;1-hexyl-2-methylcycloheptane.
What is the SMILES notation for ethane;ethylbenzene;1-ethyl-4-fluorobenzene;1-hexyl-2-methylcycloheptane?
The canonical SMILES for ethane;ethylbenzene;1-ethyl-4-fluorobenzene;1-hexyl-2-methylcycloheptane is CC.CCCCCCC1CCCCCC1C.CCc1ccc(F)cc1.CCc1ccccc1.
What is the InChIKey of ethane;ethylbenzene;1-ethyl-4-fluorobenzene;1-hexyl-2-methylcycloheptane?
The InChIKey is RRSOPFJUGDELPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28.C8H9F.C8H10.C2H6/c1-3-4-5-8-11-14-12-9-6-7-10-13(14)2;1-2-7-3-5-8(9)6-4-7;1-2-8-6-4-3-5-7-8;1-2/h13-14H,3-12H2,1-2H3;3-6H,2H2,1H3;3-7H,2H2,1H3;1-2H3.
What are the key properties of ethane;ethylbenzene;1-ethyl-4-fluorobenzene;1-hexyl-2-methylcycloheptane?
ethane;ethylbenzene;1-ethyl-4-fluorobenzene;1-hexyl-2-methylcycloheptane has a molecular weight of 456.77 g/mol, XLogP of 10.84, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylbenzene;1-ethyl-4-fluorobenzene;1-hexyl-2-methylcycloheptane is sourced from PubChem (CID 142139077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).