4-pentan-2-yloxyhex-5-ynoic acid

C11H18O3 — CID 57206442

IUPAC4-pentan-2-yloxyhex-5-ynoic acid
SMILESC#CC(CCC(=O)O)OC(C)CCC
InChIInChI=1S/C11H18O3/c1-4-6-9(3)14-10(5-2)7-8-11(12)13/h2,9-10H,4,6-8H2,1,3H3,(H,12,13)
InChIKeyLNOGXZCJHNMWCM-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds7

About 4-pentan-2-yloxyhex-5-ynoic acid

4-pentan-2-yloxyhex-5-ynoic acid (PubChem CID 57206442) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-pentan-2-yloxyhex-5-ynoic acid.

Molecular Properties

Compound Name4-pentan-2-yloxyhex-5-ynoic acid
PubChem CID57206442
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4-pentan-2-yloxyhex-5-ynoic acid
SMILESC#CC(CCC(=O)O)OC(C)CCC
InChIInChI=1S/C11H18O3/c1-4-6-9(3)14-10(5-2)7-8-11(12)13/h2,9-10H,4,6-8H2,1,3H3,(H,12,13)
InChIKeyLNOGXZCJHNMWCM-UHFFFAOYSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methylhex-5-ynoic acid
CID 54051986
4-(1-ethoxypropan-2-yloxy)pentanoic acid
CID 103486244
4-ethoxy-5-oxo-5-pentan-2-yloxypentanoic acid
CID 141161534
butanoic acid;2-methylpentane
CID 87252946
(4R)-4-carbamoylheptanoic acid
CID 171618269
butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid
CID 175297548
4,8-dimethylundecanoic acid
CID 25230729
5-hydroxy-6-oxo-6-pentan-2-yloxyhexanoic acid
CID 141161540
hexane-1,1-diol;bis(pent-4-ynoic acid)
CID 87989785
5-butoxy-4-methyl-5-oxopentanoic acid
CID 89400293
acetylene;butanoic acid;methanamine;4-methylpentanoic acid
CID 170707206
sodium 5-hydroxy-5-oxo-2-propylpentanoate
CID 159698974

Frequently Asked Questions

What is the IUPAC name of 4-pentan-2-yloxyhex-5-ynoic acid?
The IUPAC name of 4-pentan-2-yloxyhex-5-ynoic acid (CID 57206442) is 4-pentan-2-yloxyhex-5-ynoic acid.
What is the SMILES notation for 4-pentan-2-yloxyhex-5-ynoic acid?
The canonical SMILES for 4-pentan-2-yloxyhex-5-ynoic acid is C#CC(CCC(=O)O)OC(C)CCC.
What is the InChIKey of 4-pentan-2-yloxyhex-5-ynoic acid?
The InChIKey is LNOGXZCJHNMWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-6-9(3)14-10(5-2)7-8-11(12)13/h2,9-10H,4,6-8H2,1,3H3,(H,12,13).
What are the key properties of 4-pentan-2-yloxyhex-5-ynoic acid?
4-pentan-2-yloxyhex-5-ynoic acid has a molecular weight of 198.26 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentan-2-yloxyhex-5-ynoic acid is sourced from PubChem (CID 57206442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).