6-ethenyl-6-propyloxane-3-carboxylic acid

C11H18O3 — CID 144500250

IUPAC6-ethenyl-6-propyloxane-3-carboxylic acid
SMILESC=CC1(CCC)CCC(C(=O)O)CO1
InChIInChI=1S/C11H18O3/c1-3-6-11(4-2)7-5-9(8-14-11)10(12)13/h4,9H,2-3,5-8H2,1H3,(H,12,13)
InChIKeyUCQNCIUDMQDHPO-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.22
Rot. Bonds4

About 6-ethenyl-6-propyloxane-3-carboxylic acid

6-ethenyl-6-propyloxane-3-carboxylic acid (PubChem CID 144500250) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 6-ethenyl-6-propyloxane-3-carboxylic acid.

Molecular Properties

Compound Name6-ethenyl-6-propyloxane-3-carboxylic acid
PubChem CID144500250
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name6-ethenyl-6-propyloxane-3-carboxylic acid
SMILESC=CC1(CCC)CCC(C(=O)O)CO1
InChIInChI=1S/C11H18O3/c1-3-6-11(4-2)7-5-9(8-14-11)10(12)13/h4,9H,2-3,5-8H2,1H3,(H,12,13)
InChIKeyUCQNCIUDMQDHPO-UHFFFAOYSA-N
XLogP2.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-6-propyloxane-3-carboxylic acid?
The IUPAC name of 6-ethenyl-6-propyloxane-3-carboxylic acid (CID 144500250) is 6-ethenyl-6-propyloxane-3-carboxylic acid.
What is the SMILES notation for 6-ethenyl-6-propyloxane-3-carboxylic acid?
The canonical SMILES for 6-ethenyl-6-propyloxane-3-carboxylic acid is C=CC1(CCC)CCC(C(=O)O)CO1.
What is the InChIKey of 6-ethenyl-6-propyloxane-3-carboxylic acid?
The InChIKey is UCQNCIUDMQDHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-6-11(4-2)7-5-9(8-14-11)10(12)13/h4,9H,2-3,5-8H2,1H3,(H,12,13).
What are the key properties of 6-ethenyl-6-propyloxane-3-carboxylic acid?
6-ethenyl-6-propyloxane-3-carboxylic acid has a molecular weight of 198.26 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-6-propyloxane-3-carboxylic acid is sourced from PubChem (CID 144500250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).