6-ethyldodec-4-yne-3,3-diol

C14H26O2 — CID 150690033

IUPAC6-ethyldodec-4-yne-3,3-diol
SMILESCCCCCCC(C#CC(O)(O)CC)CC
InChIInChI=1S/C14H26O2/c1-4-7-8-9-10-13(5-2)11-12-14(15,16)6-3/h13,15-16H,4-10H2,1-3H3
InChIKeyJJRMFSBCAZLOFO-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.08
Rot. Bonds7

About 6-ethyldodec-4-yne-3,3-diol

6-ethyldodec-4-yne-3,3-diol (PubChem CID 150690033) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 6-ethyldodec-4-yne-3,3-diol.

Molecular Properties

Compound Name6-ethyldodec-4-yne-3,3-diol
PubChem CID150690033
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name6-ethyldodec-4-yne-3,3-diol
SMILESCCCCCCC(C#CC(O)(O)CC)CC
InChIInChI=1S/C14H26O2/c1-4-7-8-9-10-13(5-2)11-12-14(15,16)6-3/h13,15-16H,4-10H2,1-3H3
InChIKeyJJRMFSBCAZLOFO-UHFFFAOYSA-N
XLogP3.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.08
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
3,7,11-Trimethyldodec-1-yn-1-ol
CID 15894901
3-Methyloctane-4,4-diol
CID 19825839
2,7-Dimethyl-4-(2-methylpropyl)oct-5-yn-4-ol
CID 20823872
3-Ethyloct-1-yn-1-ol
CID 21116884
4-Methylnonane-5,5-diol
CID 87120608
5,5,6-Trimethyltridec-3-yne-2,2-diol
CID 87174978
3-Ethyloct-1-yn-1-ol;ethynol
CID 87836023
2,5,7-Trimethyloctane-4,4-diol
CID 89236025
2,7-Dimethyl-5-propyloctane-4,4-diol
CID 139841098
4-Ethylnonane-5,5-diol
CID 140270439
6,6,7-Triethyldodec-4-yne-3,3-diol
CID 140370120

Frequently Asked Questions

What is the IUPAC name of 6-ethyldodec-4-yne-3,3-diol?
The IUPAC name of 6-ethyldodec-4-yne-3,3-diol (CID 150690033) is 6-ethyldodec-4-yne-3,3-diol.
What is the SMILES notation for 6-ethyldodec-4-yne-3,3-diol?
The canonical SMILES for 6-ethyldodec-4-yne-3,3-diol is CCCCCCC(C#CC(O)(O)CC)CC.
What is the InChIKey of 6-ethyldodec-4-yne-3,3-diol?
The InChIKey is JJRMFSBCAZLOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-4-7-8-9-10-13(5-2)11-12-14(15,16)6-3/h13,15-16H,4-10H2,1-3H3.
What are the key properties of 6-ethyldodec-4-yne-3,3-diol?
6-ethyldodec-4-yne-3,3-diol has a molecular weight of 226.36 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyldodec-4-yne-3,3-diol is sourced from PubChem (CID 150690033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).