(2S,3R)-3-hydroxy-2-methyloctanal

C9H18O2 — CID 134965378

IUPAC(2S,3R)-3-hydroxy-2-methyloctanal
SMILESCCCCC[C@@H](O)[C@H](C)C=O
InChIInChI=1S/C9H18O2/c1-3-4-5-6-9(11)8(2)7-10/h7-9,11H,3-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyZEPOHLJYWIUXPK-RKDXNWHRSA-N
MW158.24 g/mol
LogP1.76
Rot. Bonds6

About (2S,3R)-3-hydroxy-2-methyloctanal

(2S,3R)-3-hydroxy-2-methyloctanal (PubChem CID 134965378) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-methyloctanal.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-methyloctanal
PubChem CID134965378
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(2S,3R)-3-hydroxy-2-methyloctanal
SMILESCCCCC[C@@H](O)[C@H](C)C=O
InChIInChI=1S/C9H18O2/c1-3-4-5-6-9(11)8(2)7-10/h7-9,11H,3-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyZEPOHLJYWIUXPK-RKDXNWHRSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.76
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

3-hydroxy-2-methyldecanal
CID 87290911
(3S,4R)-3-methylundec-1-en-4-ol
CID 10986975
nonacosane-14,15-diol
CID 91509633
3-amino-2-methylicosanal
CID 175546884
acetic acid;pentadecane-2,3-diol
CID 175167474
6-hydroxy-5-methylundec-3-enoic acid
CID 139632743
(2R,3S)-dodecane-2,3-diol
CID 163394646
octane-2,3-diol;hydrochloride
CID 175007054
2-hydroxyhexanal;2-hydroxyoctanal
CID 146305584
2-(dihydroxymethyl)heptanal
CID 174908382
(3R,4R)-3-methyloct-1-en-4-ol
CID 13087267
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-methyloctanal?
The IUPAC name of (2S,3R)-3-hydroxy-2-methyloctanal (CID 134965378) is (2S,3R)-3-hydroxy-2-methyloctanal.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-methyloctanal?
The canonical SMILES for (2S,3R)-3-hydroxy-2-methyloctanal is CCCCC[C@@H](O)[C@H](C)C=O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-methyloctanal?
The InChIKey is ZEPOHLJYWIUXPK-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H18O2/c1-3-4-5-6-9(11)8(2)7-10/h7-9,11H,3-6H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-methyloctanal?
(2S,3R)-3-hydroxy-2-methyloctanal has a molecular weight of 158.24 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-methyloctanal is sourced from PubChem (CID 134965378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).