(2S,4S,5S)-4-hydroxy-5-pentyloxolane-2-carbaldehyde

C10H18O3 — CID 42642816

IUPAC(2S,4S,5S)-4-hydroxy-5-pentyloxolane-2-carbaldehyde
SMILESCCCCC[C@@H]1O[C@H](C=O)C[C@@H]1O
InChIInChI=1S/C10H18O3/c1-2-3-4-5-10-9(12)6-8(7-11)13-10/h7-10,12H,2-6H2,1H3/t8-,9-,10-/m0/s1
InChIKeyWLNKYTTYAJFMLP-GUBZILKMSA-N
MW186.25 g/mol
LogP1.28
Rot. Bonds5

About (2S,4S,5S)-4-hydroxy-5-pentyloxolane-2-carbaldehyde

(2S,4S,5S)-4-hydroxy-5-pentyloxolane-2-carbaldehyde (PubChem CID 42642816) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (2S,4S,5S)-4-hydroxy-5-pentyloxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,4S,5S)-4-hydroxy-5-pentyloxolane-2-carbaldehyde
PubChem CID42642816
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(2S,4S,5S)-4-hydroxy-5-pentyloxolane-2-carbaldehyde
SMILESCCCCC[C@@H]1O[C@H](C=O)C[C@@H]1O
InChIInChI=1S/C10H18O3/c1-2-3-4-5-10-9(12)6-8(7-11)13-10/h7-10,12H,2-6H2,1H3/t8-,9-,10-/m0/s1
InChIKeyWLNKYTTYAJFMLP-GUBZILKMSA-N
XLogP1.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2R,3R,5R)-5-[(1R)-1-hydroxyhexyl]-2-pentyloxolan-3-ol
CID 10777626
(3S)-3-pentyloxirane-2-carbaldehyde
CID 161456396
(2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol
CID 101465575
(2R,3S)-3-nonyloxirane-2-carbaldehyde
CID 11138087
(2R,3R)-3-hexyloxirane-2-carbaldehyde
CID 101237658
(2S,3S,5R)-2-butyl-5-hex-3-enyloxolan-3-ol
CID 123456053
(2R,3R,5R)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol
CID 53350173
(2S,3S,5R)-5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-ol
CID 11781945
(2S,3R)-3-pentyloxirane-2-carboxylic acid
CID 45084926
2-(hydroxymethyl)-6-pentyloxane-3,4-diol
CID 91192531
5-hexyl-4-methyloxolan-2-ol
CID 14120381
(3-hexyloxiran-2-yl)methyl formate
CID 101414177

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-4-hydroxy-5-pentyloxolane-2-carbaldehyde?
The IUPAC name of (2S,4S,5S)-4-hydroxy-5-pentyloxolane-2-carbaldehyde (CID 42642816) is (2S,4S,5S)-4-hydroxy-5-pentyloxolane-2-carbaldehyde.
What is the SMILES notation for (2S,4S,5S)-4-hydroxy-5-pentyloxolane-2-carbaldehyde?
The canonical SMILES for (2S,4S,5S)-4-hydroxy-5-pentyloxolane-2-carbaldehyde is CCCCC[C@@H]1O[C@H](C=O)C[C@@H]1O.
What is the InChIKey of (2S,4S,5S)-4-hydroxy-5-pentyloxolane-2-carbaldehyde?
The InChIKey is WLNKYTTYAJFMLP-GUBZILKMSA-N. The full InChI is InChI=1S/C10H18O3/c1-2-3-4-5-10-9(12)6-8(7-11)13-10/h7-10,12H,2-6H2,1H3/t8-,9-,10-/m0/s1.
What are the key properties of (2S,4S,5S)-4-hydroxy-5-pentyloxolane-2-carbaldehyde?
(2S,4S,5S)-4-hydroxy-5-pentyloxolane-2-carbaldehyde has a molecular weight of 186.25 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-4-hydroxy-5-pentyloxolane-2-carbaldehyde is sourced from PubChem (CID 42642816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).