3-hydroxy-2-propylheptanal

C10H20O2 — CID 15474722

IUPAC3-hydroxy-2-propylheptanal
SMILESCCCCC(O)C(C=O)CCC
InChIInChI=1S/C10H20O2/c1-3-5-7-10(12)9(8-11)6-4-2/h8-10,12H,3-7H2,1-2H3
InChIKeyOPUPLOGAWWOLLU-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.15
Rot. Bonds7

About 3-hydroxy-2-propylheptanal

3-hydroxy-2-propylheptanal (PubChem CID 15474722) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-hydroxy-2-propylheptanal.

Molecular Properties

Compound Name3-hydroxy-2-propylheptanal
PubChem CID15474722
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-hydroxy-2-propylheptanal
SMILESCCCCC(O)C(C=O)CCC
InChIInChI=1S/C10H20O2/c1-3-5-7-10(12)9(8-11)6-4-2/h8-10,12H,3-7H2,1-2H3
InChIKeyOPUPLOGAWWOLLU-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(1,2-dihydroxyethyl)pentanal
CID 126708294
2-[(1S)-1-hydroxy-2-methylpropyl]hexanal
CID 91360122
2-(dihydroxymethyl)heptanal
CID 174908382
(2S,3R)-3-hydroxy-2-methyloctanal
CID 134965378
2-(diaminomethyl)hexanal
CID 174437838
3-hydroxy-2-methyldecanal
CID 87290911
2-hydroxyhexanal;2-hydroxyoctanal
CID 146305584
(3S,4S)-octane-3,4-diol
CID 132990515
2-(1-hydroxy-2-methylpropyl)decanal
CID 15369590
(2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal
CID 10799386
6,7-diethyldodecane-5,8-diol
CID 166728697
pentadecane-4,5-diol
CID 103454846

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-propylheptanal?
The IUPAC name of 3-hydroxy-2-propylheptanal (CID 15474722) is 3-hydroxy-2-propylheptanal.
What is the SMILES notation for 3-hydroxy-2-propylheptanal?
The canonical SMILES for 3-hydroxy-2-propylheptanal is CCCCC(O)C(C=O)CCC.
What is the InChIKey of 3-hydroxy-2-propylheptanal?
The InChIKey is OPUPLOGAWWOLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-3-5-7-10(12)9(8-11)6-4-2/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 3-hydroxy-2-propylheptanal?
3-hydroxy-2-propylheptanal has a molecular weight of 172.27 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-propylheptanal is sourced from PubChem (CID 15474722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).