hexanoic acid;4-propylbenzaldehyde

C16H24O3 — CID 175009771

IUPAChexanoic acid;4-propylbenzaldehyde
SMILESCCCCCC(=O)O.CCCc1ccc(C=O)cc1
InChIInChI=1S/C10H12O.C6H12O2/c1-2-3-9-4-6-10(8-11)7-5-9;1-2-3-4-5-6(7)8/h4-8H,2-3H2,1H3;2-5H2,1H3,(H,7,8)
InChIKeyKXTKMANEDQEITB-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.10
Rot. Bonds7

About hexanoic acid;4-propylbenzaldehyde

hexanoic acid;4-propylbenzaldehyde (PubChem CID 175009771) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is hexanoic acid;4-propylbenzaldehyde.

Molecular Properties

Compound Namehexanoic acid;4-propylbenzaldehyde
PubChem CID175009771
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Namehexanoic acid;4-propylbenzaldehyde
SMILESCCCCCC(=O)O.CCCc1ccc(C=O)cc1
InChIInChI=1S/C10H12O.C6H12O2/c1-2-3-9-4-6-10(8-11)7-5-9;1-2-3-4-5-6(7)8/h4-8H,2-3H2,1H3;2-5H2,1H3,(H,7,8)
InChIKeyKXTKMANEDQEITB-UHFFFAOYSA-N
XLogP4.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.10
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-(2-methylpropyl)benzaldehyde
CID 175010098
ethane;4-pentylbenzaldehyde
CID 143882863
heptane;4-(2-hydroxyethyl)benzaldehyde
CID 158446902
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
4-nonanoylbenzaldehyde
CID 59691825
1-(4-propylphenyl)-3-[(4-propylphenyl)methylidene]dec-1-en-2-ol
CID 174962517
3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
CID 67913718
5-hydroxy-5-(4-propylphenyl)pentanoic acid
CID 43117855
4-[4-(4-propylphenyl)butanoylamino]butanoic acid
CID 82224500
N-[(E)-(4-propylphenyl)methylideneamino]decanamide
CID 6012136
1-(4-propylphenyl)decan-1-one
CID 65449493
hexanoic acid;1,4-xylene
CID 23205671

Frequently Asked Questions

What is the IUPAC name of hexanoic acid;4-propylbenzaldehyde?
The IUPAC name of hexanoic acid;4-propylbenzaldehyde (CID 175009771) is hexanoic acid;4-propylbenzaldehyde.
What is the SMILES notation for hexanoic acid;4-propylbenzaldehyde?
The canonical SMILES for hexanoic acid;4-propylbenzaldehyde is CCCCCC(=O)O.CCCc1ccc(C=O)cc1.
What is the InChIKey of hexanoic acid;4-propylbenzaldehyde?
The InChIKey is KXTKMANEDQEITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C6H12O2/c1-2-3-9-4-6-10(8-11)7-5-9;1-2-3-4-5-6(7)8/h4-8H,2-3H2,1H3;2-5H2,1H3,(H,7,8).
What are the key properties of hexanoic acid;4-propylbenzaldehyde?
hexanoic acid;4-propylbenzaldehyde has a molecular weight of 264.37 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid;4-propylbenzaldehyde is sourced from PubChem (CID 175009771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).