acetaldehyde;hexane;bis((E)-hex-2-ene);pentane

C25H54O — CID 160632813

IUPACacetaldehyde;hexane;bis((E)-hex-2-ene);pentane
SMILESC/C=C/CCC.C/C=C/CCC.CC=O.CCCCC.CCCCCC
InChIInChI=1S/C6H14.2C6H12.C5H12.C2H4O/c3*1-3-5-6-4-2;1-3-5-4-2;1-2-3/h3-6H2,1-2H3;2*3,5H,4,6H2,1-2H3;3-5H2,1-2H3;2H,1H3/b;2*5-3+;;
InChIKeyRIDHMDGZDISULL-YAFREIOTSA-N
MW370.71 g/mol
LogP9.71
Rot. Bonds9

About acetaldehyde;hexane;bis((E)-hex-2-ene);pentane

acetaldehyde;hexane;bis((E)-hex-2-ene);pentane (PubChem CID 160632813) has the molecular formula C25H54O and a molecular weight of 370.71 g/mol. Its IUPAC name is acetaldehyde;hexane;bis((E)-hex-2-ene);pentane.

Molecular Properties

Compound Nameacetaldehyde;hexane;bis((E)-hex-2-ene);pentane
PubChem CID160632813
Molecular FormulaC25H54O
Molecular Weight370.71 g/mol
Exact Mass370.42
IUPAC Nameacetaldehyde;hexane;bis((E)-hex-2-ene);pentane
SMILESC/C=C/CCC.C/C=C/CCC.CC=O.CCCCC.CCCCCC
InChIInChI=1S/C6H14.2C6H12.C5H12.C2H4O/c3*1-3-5-6-4-2;1-3-5-4-2;1-2-3/h3-6H2,1-2H3;2*3,5H,4,6H2,1-2H3;3-5H2,1-2H3;2H,1H3/b;2*5-3+;;
InChIKeyRIDHMDGZDISULL-YAFREIOTSA-N
XLogP9.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.71
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

hexane;(Z)-hex-2-ene
CID 159343029
(Z)-oct-2-ene
CID 5356796
formic acid;oct-2-ene
CID 159391664
ethane;(E)-hex-2-ene
CID 142405633
oct-2-ene;hydrochloride
CID 86744102
(Z)-icos-2-ene
CID 5352524
butane;ethane;(E)-hex-2-ene
CID 143010099
(6Z)-deca-2,6-diene
CID 159397578
octadeca-2,10-diene
CID 54270716
(2E,8Z)-pentadeca-2,8-diene
CID 173032001
N-butylpent-3-en-1-amine
CID 73198487
(E)-dodec-7-enal;(Z)-dodec-2-ene
CID 174913601

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;hexane;bis((E)-hex-2-ene);pentane?
The IUPAC name of acetaldehyde;hexane;bis((E)-hex-2-ene);pentane (CID 160632813) is acetaldehyde;hexane;bis((E)-hex-2-ene);pentane.
What is the SMILES notation for acetaldehyde;hexane;bis((E)-hex-2-ene);pentane?
The canonical SMILES for acetaldehyde;hexane;bis((E)-hex-2-ene);pentane is C/C=C/CCC.C/C=C/CCC.CC=O.CCCCC.CCCCCC.
What is the InChIKey of acetaldehyde;hexane;bis((E)-hex-2-ene);pentane?
The InChIKey is RIDHMDGZDISULL-YAFREIOTSA-N. The full InChI is InChI=1S/C6H14.2C6H12.C5H12.C2H4O/c3*1-3-5-6-4-2;1-3-5-4-2;1-2-3/h3-6H2,1-2H3;2*3,5H,4,6H2,1-2H3;3-5H2,1-2H3;2H,1H3/b;2*5-3+;;.
What are the key properties of acetaldehyde;hexane;bis((E)-hex-2-ene);pentane?
acetaldehyde;hexane;bis((E)-hex-2-ene);pentane has a molecular weight of 370.71 g/mol, XLogP of 9.71, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;hexane;bis((E)-hex-2-ene);pentane is sourced from PubChem (CID 160632813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).