3-hydroxy-2-pentylnonanal

C14H28O2 — CID 10036753

IUPAC3-hydroxy-2-pentylnonanal
SMILESCCCCCCC(O)C(C=O)CCCCC
InChIInChI=1S/C14H28O2/c1-3-5-7-9-11-14(16)13(12-15)10-8-6-4-2/h12-14,16H,3-11H2,1-2H3
InChIKeyMRMRUPHWOKHODS-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.71
Rot. Bonds11

About 3-hydroxy-2-pentylnonanal

3-hydroxy-2-pentylnonanal (PubChem CID 10036753) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-hydroxy-2-pentylnonanal.

Molecular Properties

Compound Name3-hydroxy-2-pentylnonanal
PubChem CID10036753
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name3-hydroxy-2-pentylnonanal
SMILESCCCCCCC(O)C(C=O)CCCCC
InChIInChI=1S/C14H28O2/c1-3-5-7-9-11-14(16)13(12-15)10-8-6-4-2/h12-14,16H,3-11H2,1-2H3
InChIKeyMRMRUPHWOKHODS-UHFFFAOYSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.71
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

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CID 7888
3-(Hydroxymethyl)-2-octanone
CID 62148
Serricornin
CID 194454
2-Nonanone, 3-(hydroxymethyl)-
CID 106823
(S)-7-hydroxy-3,7-dimethyloctanal
CID 1715134
Cyclopentanone, 2-(1-hydroxypentyl)-
CID 162060
Cyclopentanone, 2-(1-hydroxyheptyl)-
CID 11008912
(2s,3r)-2-Hexyl-3-Hydroxynonanoic Acid
CID 53308656
2-Ethyl-3-hydroxyhexanal
CID 10324
3-Hydroxy-2-methyloctanoic acid
CID 12561826
Orlistat metabolite M31
CID 169502243
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid
CID 24847855

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-pentylnonanal?
The IUPAC name of 3-hydroxy-2-pentylnonanal (CID 10036753) is 3-hydroxy-2-pentylnonanal.
What is the SMILES notation for 3-hydroxy-2-pentylnonanal?
The canonical SMILES for 3-hydroxy-2-pentylnonanal is CCCCCCC(O)C(C=O)CCCCC.
What is the InChIKey of 3-hydroxy-2-pentylnonanal?
The InChIKey is MRMRUPHWOKHODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-3-5-7-9-11-14(16)13(12-15)10-8-6-4-2/h12-14,16H,3-11H2,1-2H3.
What are the key properties of 3-hydroxy-2-pentylnonanal?
3-hydroxy-2-pentylnonanal has a molecular weight of 228.38 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-pentylnonanal is sourced from PubChem (CID 10036753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).