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

C14H28O2 — CID 10799386

IUPAC(2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal
SMILESCCCCCCCC[C@H](C=O)[C@@H](O)C(C)C
InChIInChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-13(11-15)14(16)12(2)3/h11-14,16H,4-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyAHLDVIPRCCENFQ-KGLIPLIRSA-N
MW228.38 g/mol
LogP3.57
Rot. Bonds10

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

(2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal (PubChem CID 10799386) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal
PubChem CID10799386
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name(2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal
SMILESCCCCCCCC[C@H](C=O)[C@@H](O)C(C)C
InChIInChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-13(11-15)14(16)12(2)3/h11-14,16H,4-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyAHLDVIPRCCENFQ-KGLIPLIRSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.57
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

2-(1-hydroxy-2-methylpropyl)decanal
CID 15369590
2-[(1S)-1-hydroxy-2-methylpropyl]hexanal
CID 91360122
2-(dihydroxymethyl)heptanal
CID 174908382
2-methyldodecane-3,4-diol
CID 103456553
3-hydroxy-2-methyldecanal
CID 87290911
(2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]decanal
CID 10800967
2-hydroxyhexanal;2-hydroxyoctanal
CID 146305584
(3S,4S)-2-methyl-4-(2-methylprop-1-enyl)octan-3-ol
CID 11030809
3-hydroxy-2-pentyldec-4-ynal
CID 15474728
diethyl 2-(1-oxooctan-2-yl)propanedioate
CID 75971546
2-methyldodecanal
CID 87784106
(2S,3R)-3-hydroxy-2-methyloctanal
CID 134965378

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal?
The IUPAC name of (2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal (CID 10799386) is (2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal.
What is the SMILES notation for (2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal?
The canonical SMILES for (2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal is CCCCCCCC[C@H](C=O)[C@@H](O)C(C)C.
What is the InChIKey of (2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal?
The InChIKey is AHLDVIPRCCENFQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-13(11-15)14(16)12(2)3/h11-14,16H,4-10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal?
(2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal has a molecular weight of 228.38 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal is sourced from PubChem (CID 10799386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).