4-pent-3-ynyloxane-4-carboxylic acid

C11H16O3 — CID 104808886

IUPAC4-pent-3-ynyloxane-4-carboxylic acid
SMILESCC#CCCC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H16O3/c1-2-3-4-5-11(10(12)13)6-8-14-9-7-11/h4-9H2,1H3,(H,12,13)
InChIKeyAPTFJGQXQFUMNF-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.67
Rot. Bonds3

About 4-pent-3-ynyloxane-4-carboxylic acid

4-pent-3-ynyloxane-4-carboxylic acid (PubChem CID 104808886) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-pent-3-ynyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-pent-3-ynyloxane-4-carboxylic acid
PubChem CID104808886
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4-pent-3-ynyloxane-4-carboxylic acid
SMILESCC#CCCC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H16O3/c1-2-3-4-5-11(10(12)13)6-8-14-9-7-11/h4-9H2,1H3,(H,12,13)
InChIKeyAPTFJGQXQFUMNF-UHFFFAOYSA-N
XLogP1.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.67
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

1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 104813004
4-(2-fluoroethyl)oxane-4-carboxylic acid
CID 80695924
4-(3-carboxypropyl)oxane-4-carboxylic acid
CID 70529226
4-(4,4-dimethylpentyl)oxane-4-carboxylic acid
CID 58052435
1-(4-aminooxan-4-yl)hex-4-yn-1-one
CID 116604779
4-(fluoromethyl)oxane-4-carboxylic acid
CID 83815747
4-[(1-hydroxycyclopentyl)methyl]oxane-4-carboxylic acid
CID 79425395
4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid
CID 23513847
3-ethyloxolane-3-carboxylic acid
CID 62740785
3-(2,2-dimethylpropyl)oxolane-3-carboxylic acid
CID 83817567
1-(4-phenyloxan-4-yl)hex-4-yn-1-one
CID 104803194
4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid
CID 84670127

Frequently Asked Questions

What is the IUPAC name of 4-pent-3-ynyloxane-4-carboxylic acid?
The IUPAC name of 4-pent-3-ynyloxane-4-carboxylic acid (CID 104808886) is 4-pent-3-ynyloxane-4-carboxylic acid.
What is the SMILES notation for 4-pent-3-ynyloxane-4-carboxylic acid?
The canonical SMILES for 4-pent-3-ynyloxane-4-carboxylic acid is CC#CCCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-pent-3-ynyloxane-4-carboxylic acid?
The InChIKey is APTFJGQXQFUMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-3-4-5-11(10(12)13)6-8-14-9-7-11/h4-9H2,1H3,(H,12,13).
What are the key properties of 4-pent-3-ynyloxane-4-carboxylic acid?
4-pent-3-ynyloxane-4-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-3-ynyloxane-4-carboxylic acid is sourced from PubChem (CID 104808886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).