hexanoic acid;4-(2-methylpropyl)benzaldehyde

C17H26O3 — CID 175010098

IUPAChexanoic acid;4-(2-methylpropyl)benzaldehyde
SMILESCC(C)Cc1ccc(C=O)cc1.CCCCCC(=O)O
InChIInChI=1S/C11H14O.C6H12O2/c1-9(2)7-10-3-5-11(8-12)6-4-10;1-2-3-4-5-6(7)8/h3-6,8-9H,7H2,1-2H3;2-5H2,1H3,(H,7,8)
InChIKeyGQEYMCCXIVSKFG-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.35
Rot. Bonds7

About hexanoic acid;4-(2-methylpropyl)benzaldehyde

hexanoic acid;4-(2-methylpropyl)benzaldehyde (PubChem CID 175010098) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is hexanoic acid;4-(2-methylpropyl)benzaldehyde.

Molecular Properties

Compound Namehexanoic acid;4-(2-methylpropyl)benzaldehyde
PubChem CID175010098
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namehexanoic acid;4-(2-methylpropyl)benzaldehyde
SMILESCC(C)Cc1ccc(C=O)cc1.CCCCCC(=O)O
InChIInChI=1S/C11H14O.C6H12O2/c1-9(2)7-10-3-5-11(8-12)6-4-10;1-2-3-4-5-6(7)8/h3-6,8-9H,7H2,1-2H3;2-5H2,1H3,(H,7,8)
InChIKeyGQEYMCCXIVSKFG-UHFFFAOYSA-N
XLogP4.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

hexanoic acid;4-propylbenzaldehyde
CID 175009771
1-[4-(2-methylpropyl)phenyl]decan-1-one
CID 65449495
7-[4-(2-methylpropyl)phenoxy]heptanoic acid
CID 59134606
4-nonanoylbenzaldehyde
CID 59691825
4-methylpentanoic acid;octanoic acid
CID 88696485
butyl (2S)-2-amino-3-(4-formylphenyl)propanoate
CID 89234890
(5S)-5-amino-5-[4-(2-methylpropyl)phenyl]pentanoic acid
CID 28931162
heptane;4-(2-hydroxyethyl)benzaldehyde
CID 158446902
4-(1-hydroxyhexyl)benzaldehyde
CID 22246899
5-(4-formylphenyl)-5-hydroxypentanoic acid
CID 87602179
hexanoic acid;1,4-xylene
CID 23205671
2-methylpropan-1-ol;octadecanoic acid
CID 88506925

Frequently Asked Questions

What is the IUPAC name of hexanoic acid;4-(2-methylpropyl)benzaldehyde?
The IUPAC name of hexanoic acid;4-(2-methylpropyl)benzaldehyde (CID 175010098) is hexanoic acid;4-(2-methylpropyl)benzaldehyde.
What is the SMILES notation for hexanoic acid;4-(2-methylpropyl)benzaldehyde?
The canonical SMILES for hexanoic acid;4-(2-methylpropyl)benzaldehyde is CC(C)Cc1ccc(C=O)cc1.CCCCCC(=O)O.
What is the InChIKey of hexanoic acid;4-(2-methylpropyl)benzaldehyde?
The InChIKey is GQEYMCCXIVSKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C6H12O2/c1-9(2)7-10-3-5-11(8-12)6-4-10;1-2-3-4-5-6(7)8/h3-6,8-9H,7H2,1-2H3;2-5H2,1H3,(H,7,8).
What are the key properties of hexanoic acid;4-(2-methylpropyl)benzaldehyde?
hexanoic acid;4-(2-methylpropyl)benzaldehyde has a molecular weight of 278.39 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid;4-(2-methylpropyl)benzaldehyde is sourced from PubChem (CID 175010098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).