(8S)-1,8-dihydroxydeca-4,6-diyn-3-one

C10H12O3 — CID 14054792

IUPAC(8S)-1,8-dihydroxydeca-4,6-diyn-3-one
SMILESCC[C@H](O)C#CC#CC(=O)CCO
InChIInChI=1S/C10H12O3/c1-2-9(12)5-3-4-6-10(13)7-8-11/h9,11-12H,2,7-8H2,1H3/t9-/m0/s1
InChIKeyQZASPBLUOUWUAA-VIFPVBQESA-N
MW180.20 g/mol
LogP-0.28
Rot. Bonds3

About (8S)-1,8-dihydroxydeca-4,6-diyn-3-one

(8S)-1,8-dihydroxydeca-4,6-diyn-3-one (PubChem CID 14054792) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (8S)-1,8-dihydroxydeca-4,6-diyn-3-one.

Molecular Properties

Compound Name(8S)-1,8-dihydroxydeca-4,6-diyn-3-one
PubChem CID14054792
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(8S)-1,8-dihydroxydeca-4,6-diyn-3-one
SMILESCC[C@H](O)C#CC#CC(=O)CCO
InChIInChI=1S/C10H12O3/c1-2-9(12)5-3-4-6-10(13)7-8-11/h9,11-12H,2,7-8H2,1H3/t9-/m0/s1
InChIKeyQZASPBLUOUWUAA-VIFPVBQESA-N
XLogP-0.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-hex-2-yne-1,4-diol
CID 102369829
9-hydroxydodec-7-yn-6-one
CID 10965448
hexadec-12-yne-1,11,14-triol
CID 177314687
(3R)-hept-4-yn-3-ol
CID 7010447
4-chloro-1-hydroxyhexan-3-one
CID 45119147
16-hydroxyoctadec-14-ynoic acid
CID 86215783
dodeca-5,7-diyn-4-one
CID 125494229
(14R)-14-hydroxyoctadeca-10,12-diynoic acid
CID 2337328
dotriaconta-16,18,20,22,24,26,28,30-octayn-15-one
CID 162497196
(3S)-7-(4-tert-butylphenyl)hepta-4,6-diyn-3-ol
CID 53474332
3-hydroxytetradeca-4,6,8,10,12-pentaynoic acid
CID 71345306
nona-5,7-diyn-4-ol
CID 13225481

Frequently Asked Questions

What is the IUPAC name of (8S)-1,8-dihydroxydeca-4,6-diyn-3-one?
The IUPAC name of (8S)-1,8-dihydroxydeca-4,6-diyn-3-one (CID 14054792) is (8S)-1,8-dihydroxydeca-4,6-diyn-3-one.
What is the SMILES notation for (8S)-1,8-dihydroxydeca-4,6-diyn-3-one?
The canonical SMILES for (8S)-1,8-dihydroxydeca-4,6-diyn-3-one is CC[C@H](O)C#CC#CC(=O)CCO.
What is the InChIKey of (8S)-1,8-dihydroxydeca-4,6-diyn-3-one?
The InChIKey is QZASPBLUOUWUAA-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12O3/c1-2-9(12)5-3-4-6-10(13)7-8-11/h9,11-12H,2,7-8H2,1H3/t9-/m0/s1.
What are the key properties of (8S)-1,8-dihydroxydeca-4,6-diyn-3-one?
(8S)-1,8-dihydroxydeca-4,6-diyn-3-one has a molecular weight of 180.20 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-1,8-dihydroxydeca-4,6-diyn-3-one is sourced from PubChem (CID 14054792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).