2-acetyl-4-butanoyl-6-hexanoyl-5-pentanoyl-3-propanoylbenzaldehyde

C27H36O6 — CID 140984697

IUPAC2-acetyl-4-butanoyl-6-hexanoyl-5-pentanoyl-3-propanoylbenzaldehyde
SMILESCCCCCC(=O)c1c(C=O)c(C(C)=O)c(C(=O)CC)c(C(=O)CCC)c1C(=O)CCCC
InChIInChI=1S/C27H36O6/c1-6-10-12-15-21(32)24-18(16-28)23(17(5)29)25(19(30)9-4)27(20(31)13-8-3)26(24)22(33)14-11-7-2/h16H,6-15H2,1-5H3
InChIKeyLLYBLWUMYZRJKA-UHFFFAOYSA-N
MW456.58 g/mol
LogP6.41
Rot. Bonds16

About 2-acetyl-4-butanoyl-6-hexanoyl-5-pentanoyl-3-propanoylbenzaldehyde

2-acetyl-4-butanoyl-6-hexanoyl-5-pentanoyl-3-propanoylbenzaldehyde (PubChem CID 140984697) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-acetyl-4-butanoyl-6-hexanoyl-5-pentanoyl-3-propanoylbenzaldehyde.

Molecular Properties

Compound Name2-acetyl-4-butanoyl-6-hexanoyl-5-pentanoyl-3-propanoylbenzaldehyde
PubChem CID140984697
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name2-acetyl-4-butanoyl-6-hexanoyl-5-pentanoyl-3-propanoylbenzaldehyde
SMILESCCCCCC(=O)c1c(C=O)c(C(C)=O)c(C(=O)CC)c(C(=O)CCC)c1C(=O)CCCC
InChIInChI=1S/C27H36O6/c1-6-10-12-15-21(32)24-18(16-28)23(17(5)29)25(19(30)9-4)27(20(31)13-8-3)26(24)22(33)14-11-7-2/h16H,6-15H2,1-5H3
InChIKeyLLYBLWUMYZRJKA-UHFFFAOYSA-N
XLogP6.41
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
2-hexanoyl-1-methylindole-3-carbaldehyde
CID 10611168
3,5-ditert-butyl-4-pentanoylbenzaldehyde
CID 15550539
1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one
CID 91745859
2,4,6-trihydroxy-3-propanoyl-5-propylbenzaldehyde
CID 86123993
4-nonanoylbenzaldehyde
CID 59691825
acetaldehyde;undecan-2-one
CID 87112507
1-(2,4,6-trifluorophenyl)hexan-1-one
CID 43160560
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
1-(2-methyl-1H-indol-3-yl)nonan-1-one
CID 65449117
1-anthracen-9-ylhexadecan-1-one
CID 134887627

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-butanoyl-6-hexanoyl-5-pentanoyl-3-propanoylbenzaldehyde?
The IUPAC name of 2-acetyl-4-butanoyl-6-hexanoyl-5-pentanoyl-3-propanoylbenzaldehyde (CID 140984697) is 2-acetyl-4-butanoyl-6-hexanoyl-5-pentanoyl-3-propanoylbenzaldehyde.
What is the SMILES notation for 2-acetyl-4-butanoyl-6-hexanoyl-5-pentanoyl-3-propanoylbenzaldehyde?
The canonical SMILES for 2-acetyl-4-butanoyl-6-hexanoyl-5-pentanoyl-3-propanoylbenzaldehyde is CCCCCC(=O)c1c(C=O)c(C(C)=O)c(C(=O)CC)c(C(=O)CCC)c1C(=O)CCCC.
What is the InChIKey of 2-acetyl-4-butanoyl-6-hexanoyl-5-pentanoyl-3-propanoylbenzaldehyde?
The InChIKey is LLYBLWUMYZRJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O6/c1-6-10-12-15-21(32)24-18(16-28)23(17(5)29)25(19(30)9-4)27(20(31)13-8-3)26(24)22(33)14-11-7-2/h16H,6-15H2,1-5H3.
What are the key properties of 2-acetyl-4-butanoyl-6-hexanoyl-5-pentanoyl-3-propanoylbenzaldehyde?
2-acetyl-4-butanoyl-6-hexanoyl-5-pentanoyl-3-propanoylbenzaldehyde has a molecular weight of 456.58 g/mol, XLogP of 6.41, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-butanoyl-6-hexanoyl-5-pentanoyl-3-propanoylbenzaldehyde is sourced from PubChem (CID 140984697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).