6-ethoxyhex-2-ynoic acid

C8H12O3 — CID 13149575

IUPAC6-ethoxyhex-2-ynoic acid
SMILESCCOCCCC#CC(=O)O
InChIInChI=1S/C8H12O3/c1-2-11-7-5-3-4-6-8(9)10/h2-3,5,7H2,1H3,(H,9,10)
InChIKeyYOSTXUIISSCJFZ-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds4

About 6-ethoxyhex-2-ynoic acid

6-ethoxyhex-2-ynoic acid (PubChem CID 13149575) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 6-ethoxyhex-2-ynoic acid.

Molecular Properties

Compound Name6-ethoxyhex-2-ynoic acid
PubChem CID13149575
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name6-ethoxyhex-2-ynoic acid
SMILESCCOCCCC#CC(=O)O
InChIInChI=1S/C8H12O3/c1-2-11-7-5-3-4-6-8(9)10/h2-3,5,7H2,1H3,(H,9,10)
InChIKeyYOSTXUIISSCJFZ-UHFFFAOYSA-N
XLogP0.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
H-Bond Donors ≤ 51
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

heptadec-2-ynoic acid
CID 22600366
10-methoxydec-2-ynoic acid
CID 134919071
5-methoxypent-2-ynoic acid
CID 55302740
ethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate
CID 10740516
(E)-6-ethoxy-2-methylhex-2-enoic acid
CID 87120210
2-(8-ethoxyoctoxy)acetic acid
CID 141124770
(17R)-17-hydroxyhenicos-2-ynoic acid
CID 91327191
1,9-diethoxynonan-5-one
CID 150666797
1-ethoxyoct-7-yn-4-one
CID 105100778
ethane-1,2-diol;1-ethoxybutane
CID 23504299
7-[2-(2-ethoxyethoxy)ethoxy]heptanoic acid
CID 23631652
3-ethoxypropyl acetate
CID 14847874

Frequently Asked Questions

What is the IUPAC name of 6-ethoxyhex-2-ynoic acid?
The IUPAC name of 6-ethoxyhex-2-ynoic acid (CID 13149575) is 6-ethoxyhex-2-ynoic acid.
What is the SMILES notation for 6-ethoxyhex-2-ynoic acid?
The canonical SMILES for 6-ethoxyhex-2-ynoic acid is CCOCCCC#CC(=O)O.
What is the InChIKey of 6-ethoxyhex-2-ynoic acid?
The InChIKey is YOSTXUIISSCJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-11-7-5-3-4-6-8(9)10/h2-3,5,7H2,1H3,(H,9,10).
What are the key properties of 6-ethoxyhex-2-ynoic acid?
6-ethoxyhex-2-ynoic acid has a molecular weight of 156.18 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxyhex-2-ynoic acid is sourced from PubChem (CID 13149575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).