(1R,4R)-1,4-dimethylcyclododeca-5,11-diyne-1,4-diol

C14H20O2 — CID 102066975

IUPAC(1R,4R)-1,4-dimethylcyclododeca-5,11-diyne-1,4-diol
SMILESC[C@]1(O)C#CCCCCC#C[C@](C)(O)CC1
InChIInChI=1S/C14H20O2/c1-13(15)9-7-5-3-4-6-8-10-14(2,16)12-11-13/h15-16H,3-6,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyBDUUQGYXIWOHNY-KBPBESRZSA-N
MW220.31 g/mol
LogP1.85
Rot. Bonds

About (1R,4R)-1,4-dimethylcyclododeca-5,11-diyne-1,4-diol

(1R,4R)-1,4-dimethylcyclododeca-5,11-diyne-1,4-diol (PubChem CID 102066975) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (1R,4R)-1,4-dimethylcyclododeca-5,11-diyne-1,4-diol.

Molecular Properties

Compound Name(1R,4R)-1,4-dimethylcyclododeca-5,11-diyne-1,4-diol
PubChem CID102066975
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(1R,4R)-1,4-dimethylcyclododeca-5,11-diyne-1,4-diol
SMILESC[C@]1(O)C#CCCCCC#C[C@](C)(O)CC1
InChIInChI=1S/C14H20O2/c1-13(15)9-7-5-3-4-6-8-10-14(2,16)12-11-13/h15-16H,3-6,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyBDUUQGYXIWOHNY-KBPBESRZSA-N
XLogP1.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 51.85
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

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CID 31362
2,5-Dimethyl-2,5-hexanediol
CID 8031
6-Dodecyne-5,8-diol, 2,5,8,11-tetramethyl-
CID 109234
3,6-Dimethyl-1-heptyn-3-ol
CID 89182
3-Ethyl-1-heptyn-3-ol
CID 220863
7-Tetradecyne-6,9-diol, 6,9-dimethyl-
CID 236366
4,7-Dimethyl-5-decyne-4,7-diol
CID 135969
3-Nonyne-1,5-diol, 5-methyl-
CID 15259
3-Methylhept-1-yn-3-ol
CID 3950510
4,7-Dipropyldec-5-yne-4,7-diol
CID 232077
4-Methyl-2-octyn-4-ol
CID 144663
Sbb002212
CID 706954

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1,4-dimethylcyclododeca-5,11-diyne-1,4-diol?
The IUPAC name of (1R,4R)-1,4-dimethylcyclododeca-5,11-diyne-1,4-diol (CID 102066975) is (1R,4R)-1,4-dimethylcyclododeca-5,11-diyne-1,4-diol.
What is the SMILES notation for (1R,4R)-1,4-dimethylcyclododeca-5,11-diyne-1,4-diol?
The canonical SMILES for (1R,4R)-1,4-dimethylcyclododeca-5,11-diyne-1,4-diol is C[C@]1(O)C#CCCCCC#C[C@](C)(O)CC1.
What is the InChIKey of (1R,4R)-1,4-dimethylcyclododeca-5,11-diyne-1,4-diol?
The InChIKey is BDUUQGYXIWOHNY-KBPBESRZSA-N. The full InChI is InChI=1S/C14H20O2/c1-13(15)9-7-5-3-4-6-8-10-14(2,16)12-11-13/h15-16H,3-6,11-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (1R,4R)-1,4-dimethylcyclododeca-5,11-diyne-1,4-diol?
(1R,4R)-1,4-dimethylcyclododeca-5,11-diyne-1,4-diol has a molecular weight of 220.31 g/mol, XLogP of 1.85, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1,4-dimethylcyclododeca-5,11-diyne-1,4-diol is sourced from PubChem (CID 102066975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).