ethanol;bis(heptane);bis(hexane)

C30H72O2 — CID 173110983

IUPACethanol;bis(heptane);bis(hexane)
SMILESCCCCCC.CCCCCC.CCCCCCC.CCCCCCC.CCO.CCO
InChIInChI=1S/2C7H16.2C6H14.2C2H6O/c2*1-3-5-7-6-4-2;2*1-3-5-6-4-2;2*1-2-3/h2*3-7H2,1-2H3;2*3-6H2,1-2H3;2*3H,2H2,1H3
InChIKeyIQILUCMWNSJXOT-UHFFFAOYSA-N
MW464.90 g/mol
LogP11.12
Rot. Bonds14

About ethanol;bis(heptane);bis(hexane)

ethanol;bis(heptane);bis(hexane) (PubChem CID 173110983) has the molecular formula C30H72O2 and a molecular weight of 464.90 g/mol. Its IUPAC name is ethanol;bis(heptane);bis(hexane).

Molecular Properties

Compound Nameethanol;bis(heptane);bis(hexane)
PubChem CID173110983
Molecular FormulaC30H72O2
Molecular Weight464.90 g/mol
Exact Mass464.55
IUPAC Nameethanol;bis(heptane);bis(hexane)
SMILESCCCCCC.CCCCCC.CCCCCCC.CCCCCCC.CCO.CCO
InChIInChI=1S/2C7H16.2C6H14.2C2H6O/c2*1-3-5-7-6-4-2;2*1-3-5-6-4-2;2*1-2-3/h2*3-7H2,1-2H3;2*3-6H2,1-2H3;2*3H,2H2,1H3
InChIKeyIQILUCMWNSJXOT-UHFFFAOYSA-N
XLogP11.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.90
LogP ≤ 511.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethanol;hexadecane
CID 21185421
ethanol;heptane;methane
CID 160925089
butane;ethanol;hexane
CID 174644566
methanediol;nonane
CID 159588378
ethanol;heptadecan-1-ol
CID 160681961
decane;propan-1-ol
CID 157421705
methanol;undecane
CID 161373911
decane;heptane
CID 159049036
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
henoctacontane
CID 22086342
CID 161246447
CID 161246447

Frequently Asked Questions

What is the IUPAC name of ethanol;bis(heptane);bis(hexane)?
The IUPAC name of ethanol;bis(heptane);bis(hexane) (CID 173110983) is ethanol;bis(heptane);bis(hexane).
What is the SMILES notation for ethanol;bis(heptane);bis(hexane)?
The canonical SMILES for ethanol;bis(heptane);bis(hexane) is CCCCCC.CCCCCC.CCCCCCC.CCCCCCC.CCO.CCO.
What is the InChIKey of ethanol;bis(heptane);bis(hexane)?
The InChIKey is IQILUCMWNSJXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H16.2C6H14.2C2H6O/c2*1-3-5-7-6-4-2;2*1-3-5-6-4-2;2*1-2-3/h2*3-7H2,1-2H3;2*3-6H2,1-2H3;2*3H,2H2,1H3.
What are the key properties of ethanol;bis(heptane);bis(hexane)?
ethanol;bis(heptane);bis(hexane) has a molecular weight of 464.90 g/mol, XLogP of 11.12, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;bis(heptane);bis(hexane) is sourced from PubChem (CID 173110983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).