6-ethyl-6,7-dimethyldodec-4-yne-3,3-diol

C16H30O2 — CID 150290989

IUPAC6-ethyl-6,7-dimethyldodec-4-yne-3,3-diol
SMILESCCCCCC(C)C(C)(C#CC(O)(O)CC)CC
InChIInChI=1S/C16H30O2/c1-6-9-10-11-14(4)15(5,7-2)12-13-16(17,18)8-3/h14,17-18H,6-11H2,1-5H3
InChIKeyGHOXBTLHXKZBQF-UHFFFAOYSA-N
MW254.41 g/mol
LogP3.71
Rot. Bonds7

About 6-ethyl-6,7-dimethyldodec-4-yne-3,3-diol

6-ethyl-6,7-dimethyldodec-4-yne-3,3-diol (PubChem CID 150290989) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 6-ethyl-6,7-dimethyldodec-4-yne-3,3-diol.

Molecular Properties

Compound Name6-ethyl-6,7-dimethyldodec-4-yne-3,3-diol
PubChem CID150290989
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name6-ethyl-6,7-dimethyldodec-4-yne-3,3-diol
SMILESCCCCCC(C)C(C)(C#CC(O)(O)CC)CC
InChIInChI=1S/C16H30O2/c1-6-9-10-11-14(4)15(5,7-2)12-13-16(17,18)8-3/h14,17-18H,6-11H2,1-5H3
InChIKeyGHOXBTLHXKZBQF-UHFFFAOYSA-N
XLogP3.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5,5,6-Trimethylundec-3-yne-2,2-diol
CID 20837618
3,4,4,5-Tetramethyldodec-1-yne-1,3-diol
CID 19033533
5,5,6-Trimethyltridec-3-yne-2,2-diol
CID 87174978
Oxirane;5,5,6-trimethylundec-3-yne-2,2-diol
CID 87238261
3,3,4-Trimethyldodec-1-yn-1-ol
CID 87560494
5,5,6-Trimethylnon-3-yne-2,2-diol
CID 88052978
6,6,7-Triethyldodec-4-yne-3,3-diol
CID 140370120
5,7-Dimethyl-5-(2-methylpropyl)oct-3-yne-2,2-diol
CID 145724828
5-Methylpentadec-3-yne-2,2-diol
CID 149988950
6-Ethylhexadec-4-yne-3,3-diol
CID 150228987
6-Ethyldodec-4-yne-3,3-diol
CID 150690033
7-Propylheptadec-5-yne-4,4-diol
CID 150840422

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-6,7-dimethyldodec-4-yne-3,3-diol?
The IUPAC name of 6-ethyl-6,7-dimethyldodec-4-yne-3,3-diol (CID 150290989) is 6-ethyl-6,7-dimethyldodec-4-yne-3,3-diol.
What is the SMILES notation for 6-ethyl-6,7-dimethyldodec-4-yne-3,3-diol?
The canonical SMILES for 6-ethyl-6,7-dimethyldodec-4-yne-3,3-diol is CCCCCC(C)C(C)(C#CC(O)(O)CC)CC.
What is the InChIKey of 6-ethyl-6,7-dimethyldodec-4-yne-3,3-diol?
The InChIKey is GHOXBTLHXKZBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-6-9-10-11-14(4)15(5,7-2)12-13-16(17,18)8-3/h14,17-18H,6-11H2,1-5H3.
What are the key properties of 6-ethyl-6,7-dimethyldodec-4-yne-3,3-diol?
6-ethyl-6,7-dimethyldodec-4-yne-3,3-diol has a molecular weight of 254.41 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-6,7-dimethyldodec-4-yne-3,3-diol is sourced from PubChem (CID 150290989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).