2-[(1S)-1-hydroxy-2-methylpropyl]hexanal

C10H20O2 — CID 91360122

IUPAC2-[(1S)-1-hydroxy-2-methylpropyl]hexanal
SMILESCCCCC(C=O)[C@@H](O)C(C)C
InChIInChI=1S/C10H20O2/c1-4-5-6-9(7-11)10(12)8(2)3/h7-10,12H,4-6H2,1-3H3/t9?,10-/m0/s1
InChIKeyPWGCXMRFKHCNES-AXDSSHIGSA-N
MW172.27 g/mol
LogP2.01
Rot. Bonds6

About 2-[(1S)-1-hydroxy-2-methylpropyl]hexanal

2-[(1S)-1-hydroxy-2-methylpropyl]hexanal (PubChem CID 91360122) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2-[(1S)-1-hydroxy-2-methylpropyl]hexanal.

Molecular Properties

Compound Name2-[(1S)-1-hydroxy-2-methylpropyl]hexanal
PubChem CID91360122
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name2-[(1S)-1-hydroxy-2-methylpropyl]hexanal
SMILESCCCCC(C=O)[C@@H](O)C(C)C
InChIInChI=1S/C10H20O2/c1-4-5-6-9(7-11)10(12)8(2)3/h7-10,12H,4-6H2,1-3H3/t9?,10-/m0/s1
InChIKeyPWGCXMRFKHCNES-AXDSSHIGSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.01
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

(2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal
CID 10799386
2-(1-hydroxy-2-methylpropyl)decanal
CID 15369590
(3S,4S)-2-methyl-4-(2-methylprop-1-enyl)octan-3-ol
CID 11030809
2-(dihydroxymethyl)heptanal
CID 174908382
3-hydroxy-2-propylheptanal
CID 15474722
2-(diaminomethyl)hexanal
CID 174437838
3-hydroxy-2-pentyldec-4-ynal
CID 15474728
ethyl 2-bromo-3-formylheptanoate
CID 139903266
(2S,3R)-2-fluoro-3-methylheptanal
CID 130628488
2-hydroxyhexanal;2-hydroxyoctanal
CID 146305584
1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate
CID 54205503
5-hydroxy-2-propan-2-ylhexanal
CID 59012674

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-hydroxy-2-methylpropyl]hexanal?
The IUPAC name of 2-[(1S)-1-hydroxy-2-methylpropyl]hexanal (CID 91360122) is 2-[(1S)-1-hydroxy-2-methylpropyl]hexanal.
What is the SMILES notation for 2-[(1S)-1-hydroxy-2-methylpropyl]hexanal?
The canonical SMILES for 2-[(1S)-1-hydroxy-2-methylpropyl]hexanal is CCCCC(C=O)[C@@H](O)C(C)C.
What is the InChIKey of 2-[(1S)-1-hydroxy-2-methylpropyl]hexanal?
The InChIKey is PWGCXMRFKHCNES-AXDSSHIGSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-5-6-9(7-11)10(12)8(2)3/h7-10,12H,4-6H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of 2-[(1S)-1-hydroxy-2-methylpropyl]hexanal?
2-[(1S)-1-hydroxy-2-methylpropyl]hexanal has a molecular weight of 172.27 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-hydroxy-2-methylpropyl]hexanal is sourced from PubChem (CID 91360122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).