3-hydroxy-2-pentyldec-4-ynal

C15H26O2 — CID 15474728

IUPAC3-hydroxy-2-pentyldec-4-ynal
SMILESCCCCCC#CC(O)C(C=O)CCCCC
InChIInChI=1S/C15H26O2/c1-3-5-7-8-10-12-15(17)14(13-16)11-9-6-4-2/h13-15,17H,3-9,11H2,1-2H3
InChIKeyKDLIVTRYNLJTCW-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.33
Rot. Bonds9

About 3-hydroxy-2-pentyldec-4-ynal

3-hydroxy-2-pentyldec-4-ynal (PubChem CID 15474728) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 3-hydroxy-2-pentyldec-4-ynal.

Molecular Properties

Compound Name3-hydroxy-2-pentyldec-4-ynal
PubChem CID15474728
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name3-hydroxy-2-pentyldec-4-ynal
SMILESCCCCCC#CC(O)C(C=O)CCCCC
InChIInChI=1S/C15H26O2/c1-3-5-7-8-10-12-15(17)14(13-16)11-9-6-4-2/h13-15,17H,3-9,11H2,1-2H3
InChIKeyKDLIVTRYNLJTCW-UHFFFAOYSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.33
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(dihydroxymethyl)heptanal
CID 174908382
tetracos-13-yn-12-ol
CID 169488986
heptacos-10-yn-9-ol
CID 11058298
(2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal
CID 10799386
2-(1-hydroxy-2-methylpropyl)decanal
CID 15369590
(2R,3S)-2,3-dihydroxydec-4-ynoic acid
CID 163006960
(2R)-dec-3-yn-2-ol
CID 129384454
(2S)-heptadec-3-yn-2-ol
CID 58473313
non-3-yne-1,2-diol
CID 72760493
7-hydroxydodec-5-ynoic acid
CID 169494808
icosa-6,15-diyn-5-ol
CID 18710567
2-[(1S)-1-hydroxy-2-methylpropyl]hexanal
CID 91360122

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-pentyldec-4-ynal?
The IUPAC name of 3-hydroxy-2-pentyldec-4-ynal (CID 15474728) is 3-hydroxy-2-pentyldec-4-ynal.
What is the SMILES notation for 3-hydroxy-2-pentyldec-4-ynal?
The canonical SMILES for 3-hydroxy-2-pentyldec-4-ynal is CCCCCC#CC(O)C(C=O)CCCCC.
What is the InChIKey of 3-hydroxy-2-pentyldec-4-ynal?
The InChIKey is KDLIVTRYNLJTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-3-5-7-8-10-12-15(17)14(13-16)11-9-6-4-2/h13-15,17H,3-9,11H2,1-2H3.
What are the key properties of 3-hydroxy-2-pentyldec-4-ynal?
3-hydroxy-2-pentyldec-4-ynal has a molecular weight of 238.37 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-pentyldec-4-ynal is sourced from PubChem (CID 15474728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).