(5S,6S)-hexadec-1-yne-5,6-diol

C16H30O2 — CID 11196120

IUPAC(5S,6S)-hexadec-1-yne-5,6-diol
SMILESC#CCC[C@H](O)[C@@H](O)CCCCCCCCCC
InChIInChI=1S/C16H30O2/c1-3-5-7-8-9-10-11-12-14-16(18)15(17)13-6-4-2/h2,15-18H,3,5-14H2,1H3/t15-,16-/m0/s1
InChIKeyVLGCGPVSRHLYBK-HOTGVXAUSA-N
MW254.41 g/mol
LogP3.65
Rot. Bonds12

About (5S,6S)-hexadec-1-yne-5,6-diol

(5S,6S)-hexadec-1-yne-5,6-diol (PubChem CID 11196120) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (5S,6S)-hexadec-1-yne-5,6-diol.

Molecular Properties

Compound Name(5S,6S)-hexadec-1-yne-5,6-diol
PubChem CID11196120
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(5S,6S)-hexadec-1-yne-5,6-diol
SMILESC#CCC[C@H](O)[C@@H](O)CCCCCCCCCC
InChIInChI=1S/C16H30O2/c1-3-5-7-8-9-10-11-12-14-16(18)15(17)13-6-4-2/h2,15-18H,3,5-14H2,1H3/t15-,16-/m0/s1
InChIKeyVLGCGPVSRHLYBK-HOTGVXAUSA-N
XLogP3.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

nonacosane-14,15-diol
CID 91509633
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
pentadecane-4,5-diol
CID 103454846
dodec-1-yne-5,8-diol
CID 87593549
(2R,3R)-undecane-1,2,3-triol
CID 15641124
(2S,3S)-decane-1,2,3-triol
CID 12619492
16-methylheptadecane-7,8-diol
CID 118508542
6-methyldodec-1-yne
CID 123369200
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
oct-1-yne
CID 19597608
decane;dodecane-1,1-diol
CID 162011285
nonacosane-1,1-diol
CID 23066924

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-hexadec-1-yne-5,6-diol?
The IUPAC name of (5S,6S)-hexadec-1-yne-5,6-diol (CID 11196120) is (5S,6S)-hexadec-1-yne-5,6-diol.
What is the SMILES notation for (5S,6S)-hexadec-1-yne-5,6-diol?
The canonical SMILES for (5S,6S)-hexadec-1-yne-5,6-diol is C#CCC[C@H](O)[C@@H](O)CCCCCCCCCC.
What is the InChIKey of (5S,6S)-hexadec-1-yne-5,6-diol?
The InChIKey is VLGCGPVSRHLYBK-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H30O2/c1-3-5-7-8-9-10-11-12-14-16(18)15(17)13-6-4-2/h2,15-18H,3,5-14H2,1H3/t15-,16-/m0/s1.
What are the key properties of (5S,6S)-hexadec-1-yne-5,6-diol?
(5S,6S)-hexadec-1-yne-5,6-diol has a molecular weight of 254.41 g/mol, XLogP of 3.65, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-hexadec-1-yne-5,6-diol is sourced from PubChem (CID 11196120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).