(5S,8R)-5,8-diethyldodec-6-yne-5,8-diol

C16H30O2 — CID 92529620

IUPAC(5S,8R)-5,8-diethyldodec-6-yne-5,8-diol
SMILESCCCC[C@@](O)(C#C[C@](O)(CC)CCCC)CC
InChIInChI=1S/C16H30O2/c1-5-9-11-15(17,7-3)13-14-16(18,8-4)12-10-6-2/h17-18H,5-12H2,1-4H3/t15-,16+
InChIKeyQXKKYGUIDYNRJP-IYBDPMFKSA-N
MW254.41 g/mol
LogP3.65
Rot. Bonds8

About (5S,8R)-5,8-diethyldodec-6-yne-5,8-diol

(5S,8R)-5,8-diethyldodec-6-yne-5,8-diol (PubChem CID 92529620) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (5S,8R)-5,8-diethyldodec-6-yne-5,8-diol.

Molecular Properties

Compound Name(5S,8R)-5,8-diethyldodec-6-yne-5,8-diol
PubChem CID92529620
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(5S,8R)-5,8-diethyldodec-6-yne-5,8-diol
SMILESCCCC[C@@](O)(C#C[C@](O)(CC)CCCC)CC
InChIInChI=1S/C16H30O2/c1-5-9-11-15(17,7-3)13-14-16(18,8-4)12-10-6-2/h17-18H,5-12H2,1-4H3/t15-,16+
InChIKeyQXKKYGUIDYNRJP-IYBDPMFKSA-N
XLogP3.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-ethyl-1-phenylhept-1-yn-3-ol
CID 7010443
7,8-dimethyltetradeca-5,9-diyne-7,8-diol
CID 102249526
sodium;hydride;3-methylheptan-3-ol
CID 175497399
2-amino-2-butylhexane-1,1-diol
CID 126727355
2-methylhexan-2-ol;yttrium
CID 58823506
5,5,8,8-tetramethyldodec-6-yne
CID 173245990
3-bromo-3-ethylheptane
CID 13112056
gold;2-methylhexan-2-ol
CID 18513333
2-hydroxy-2-methylhexanenitrile
CID 10942429
(10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol
CID 92854568
5-bromo-5-butylnonane
CID 23146783
1-chloro-3-ethylpent-1-yn-3-ol
CID 24092

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-5,8-diethyldodec-6-yne-5,8-diol?
The IUPAC name of (5S,8R)-5,8-diethyldodec-6-yne-5,8-diol (CID 92529620) is (5S,8R)-5,8-diethyldodec-6-yne-5,8-diol.
What is the SMILES notation for (5S,8R)-5,8-diethyldodec-6-yne-5,8-diol?
The canonical SMILES for (5S,8R)-5,8-diethyldodec-6-yne-5,8-diol is CCCC[C@@](O)(C#C[C@](O)(CC)CCCC)CC.
What is the InChIKey of (5S,8R)-5,8-diethyldodec-6-yne-5,8-diol?
The InChIKey is QXKKYGUIDYNRJP-IYBDPMFKSA-N. The full InChI is InChI=1S/C16H30O2/c1-5-9-11-15(17,7-3)13-14-16(18,8-4)12-10-6-2/h17-18H,5-12H2,1-4H3/t15-,16+.
What are the key properties of (5S,8R)-5,8-diethyldodec-6-yne-5,8-diol?
(5S,8R)-5,8-diethyldodec-6-yne-5,8-diol has a molecular weight of 254.41 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-5,8-diethyldodec-6-yne-5,8-diol is sourced from PubChem (CID 92529620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).