benzaldehyde;butyl benzoate;1,2,3,4-tetrahydronaphthalene

C28H32O3 — CID 160585629

IUPACbenzaldehyde;butyl benzoate;1,2,3,4-tetrahydronaphthalene
SMILESCCCCOC(=O)c1ccccc1.O=Cc1ccccc1.c1ccc2c(c1)CCCC2
InChIInChI=1S/C11H14O2.C10H12.C7H6O/c1-2-3-9-13-11(12)10-7-5-4-6-8-10;1-2-6-10-8-4-3-7-9(10)5-1;8-6-7-4-2-1-3-5-7/h4-8H,2-3,9H2,1H3;1-2,5-6H,3-4,7-8H2;1-6H
InChIKeyRCIVHDDVILIYCC-UHFFFAOYSA-N
MW416.56 g/mol
LogP6.71
Rot. Bonds5

About benzaldehyde;butyl benzoate;1,2,3,4-tetrahydronaphthalene

benzaldehyde;butyl benzoate;1,2,3,4-tetrahydronaphthalene (PubChem CID 160585629) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is benzaldehyde;butyl benzoate;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Namebenzaldehyde;butyl benzoate;1,2,3,4-tetrahydronaphthalene
PubChem CID160585629
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Namebenzaldehyde;butyl benzoate;1,2,3,4-tetrahydronaphthalene
SMILESCCCCOC(=O)c1ccccc1.O=Cc1ccccc1.c1ccc2c(c1)CCCC2
InChIInChI=1S/C11H14O2.C10H12.C7H6O/c1-2-3-9-13-11(12)10-7-5-4-6-8-10;1-2-6-10-8-4-3-7-9(10)5-1;8-6-7-4-2-1-3-5-7/h4-8H,2-3,9H2,1H3;1-2,5-6H,3-4,7-8H2;1-6H
InChIKeyRCIVHDDVILIYCC-UHFFFAOYSA-N
XLogP6.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(111C)butyl benzoate
CID 11994383
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;hexyl benzoate
CID 22163024
1,1'-biphenyl;butyl benzoate
CID 67401065
hexadecyl 4-formylbenzoate
CID 13404983
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
CID 172820816
CID 172820816
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;butyl benzoate;1,2,3,4-tetrahydronaphthalene?
The IUPAC name of benzaldehyde;butyl benzoate;1,2,3,4-tetrahydronaphthalene (CID 160585629) is benzaldehyde;butyl benzoate;1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for benzaldehyde;butyl benzoate;1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for benzaldehyde;butyl benzoate;1,2,3,4-tetrahydronaphthalene is CCCCOC(=O)c1ccccc1.O=Cc1ccccc1.c1ccc2c(c1)CCCC2.
What is the InChIKey of benzaldehyde;butyl benzoate;1,2,3,4-tetrahydronaphthalene?
The InChIKey is RCIVHDDVILIYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C10H12.C7H6O/c1-2-3-9-13-11(12)10-7-5-4-6-8-10;1-2-6-10-8-4-3-7-9(10)5-1;8-6-7-4-2-1-3-5-7/h4-8H,2-3,9H2,1H3;1-2,5-6H,3-4,7-8H2;1-6H.
What are the key properties of benzaldehyde;butyl benzoate;1,2,3,4-tetrahydronaphthalene?
benzaldehyde;butyl benzoate;1,2,3,4-tetrahydronaphthalene has a molecular weight of 416.56 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;butyl benzoate;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 160585629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).