4-hydroxy-3-pentylbenzaldehyde

C12H16O2 — CID 57447727

IUPAC4-hydroxy-3-pentylbenzaldehyde
SMILESCCCCCc1cc(C=O)ccc1O
InChIInChI=1S/C12H16O2/c1-2-3-4-5-11-8-10(9-13)6-7-12(11)14/h6-9,14H,2-5H2,1H3
InChIKeyCIYPAWJTVXGUOD-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.94
Rot. Bonds5

About 4-hydroxy-3-pentylbenzaldehyde

4-hydroxy-3-pentylbenzaldehyde (PubChem CID 57447727) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 4-hydroxy-3-pentylbenzaldehyde.

Molecular Properties

Compound Name4-hydroxy-3-pentylbenzaldehyde
PubChem CID57447727
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name4-hydroxy-3-pentylbenzaldehyde
SMILESCCCCCc1cc(C=O)ccc1O
InChIInChI=1S/C12H16O2/c1-2-3-4-5-11-8-10(9-13)6-7-12(11)14/h6-9,14H,2-5H2,1H3
InChIKeyCIYPAWJTVXGUOD-UHFFFAOYSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.94
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

4-hydroxy-3-propylbenzaldehyde
CID 57447725
4-hydroxy-3-[(E)-oct-2-enyl]benzaldehyde
CID 19375121
2-tridecylbenzene-1,4-diol
CID 19033717
3-hexyl-1H-indole-6-carbaldehyde
CID 156692445
CID 70568956
CID 70568956
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
4-nonyl-2-pentylphenol
CID 86162849
CID 70369806
CID 70369806
4-nitroso-2-pentylphenol
CID 88799968
2,6-dihydroxy-3-pentylbenzaldehyde
CID 87948627
4-butoxy-2-octadecylphenol
CID 21499280
4-bromo-2-dodecylphenol
CID 25207881

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-pentylbenzaldehyde?
The IUPAC name of 4-hydroxy-3-pentylbenzaldehyde (CID 57447727) is 4-hydroxy-3-pentylbenzaldehyde.
What is the SMILES notation for 4-hydroxy-3-pentylbenzaldehyde?
The canonical SMILES for 4-hydroxy-3-pentylbenzaldehyde is CCCCCc1cc(C=O)ccc1O.
What is the InChIKey of 4-hydroxy-3-pentylbenzaldehyde?
The InChIKey is CIYPAWJTVXGUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-3-4-5-11-8-10(9-13)6-7-12(11)14/h6-9,14H,2-5H2,1H3.
What are the key properties of 4-hydroxy-3-pentylbenzaldehyde?
4-hydroxy-3-pentylbenzaldehyde has a molecular weight of 192.26 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-pentylbenzaldehyde is sourced from PubChem (CID 57447727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).