(3S)-3-hydroxyheptanal

C7H14O2 — CID 15258469

IUPAC(3S)-3-hydroxyheptanal
SMILESCCCC[C@H](O)CC=O
InChIInChI=1S/C7H14O2/c1-2-3-4-7(9)5-6-8/h6-7,9H,2-5H2,1H3/t7-/m0/s1
InChIKeyYJUKBFLEENWLOF-ZETCQYMHSA-N
MW130.19 g/mol
LogP1.13
Rot. Bonds5

About (3S)-3-hydroxyheptanal

(3S)-3-hydroxyheptanal (PubChem CID 15258469) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is (3S)-3-hydroxyheptanal.

Molecular Properties

Compound Name(3S)-3-hydroxyheptanal
PubChem CID15258469
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name(3S)-3-hydroxyheptanal
SMILESCCCC[C@H](O)CC=O
InChIInChI=1S/C7H14O2/c1-2-3-4-7(9)5-6-8/h6-7,9H,2-5H2,1H3/t7-/m0/s1
InChIKeyYJUKBFLEENWLOF-ZETCQYMHSA-N
XLogP1.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.13
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

3-hydroxyheptadecanal
CID 15268158
3-hydroxytetradec-9-enal
CID 91388067
3-hydroxyhexadec-9-enal
CID 175100822
6-hydroxydecanal
CID 86178467
(E)-5-hydroxy-2-methylnon-2-enal
CID 87291265
3,8-dihydroxyoctanal
CID 91337771
N-(4-hydroxyoct-1-enyl)formamide
CID 57251657
CID 172776718
CID 172776718
2-(fluoromethyl)-5-hydroxynonanal
CID 134300098
(E)-12-hydroxyoctadec-9-enal
CID 87273358
3-propylheptanal
CID 12639871
(E)-5-hydroxy-2-methyldec-2-enal
CID 87291784

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxyheptanal?
The IUPAC name of (3S)-3-hydroxyheptanal (CID 15258469) is (3S)-3-hydroxyheptanal.
What is the SMILES notation for (3S)-3-hydroxyheptanal?
The canonical SMILES for (3S)-3-hydroxyheptanal is CCCC[C@H](O)CC=O.
What is the InChIKey of (3S)-3-hydroxyheptanal?
The InChIKey is YJUKBFLEENWLOF-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H14O2/c1-2-3-4-7(9)5-6-8/h6-7,9H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-3-hydroxyheptanal?
(3S)-3-hydroxyheptanal has a molecular weight of 130.19 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxyheptanal is sourced from PubChem (CID 15258469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).