2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]acetic acid

C15H19ClO3 — CID 4263613

IUPAC2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]acetic acid
SMILESCC1(C)CC(CC(=O)O)(c2ccc(Cl)cc2)CCO1
InChIInChI=1S/C15H19ClO3/c1-14(2)10-15(7-8-19-14,9-13(17)18)11-3-5-12(16)6-4-11/h3-6H,7-10H2,1-2H3,(H,17,18)
InChIKeyYNABYQNSRTUFHW-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.64
Rot. Bonds3

About 2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]acetic acid

2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]acetic acid (PubChem CID 4263613) has the molecular formula C15H19ClO3 and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]acetic acid
PubChem CID4263613
Molecular FormulaC15H19ClO3
Molecular Weight282.77 g/mol
Exact Mass282.10
IUPAC Name2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]acetic acid
SMILESCC1(C)CC(CC(=O)O)(c2ccc(Cl)cc2)CCO1
InChIInChI=1S/C15H19ClO3/c1-14(2)10-15(7-8-19-14,9-13(17)18)11-3-5-12(16)6-4-11/h3-6H,7-10H2,1-2H3,(H,17,18)
InChIKeyYNABYQNSRTUFHW-UHFFFAOYSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]acetic acid (CID 4263613) is 2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]acetic acid is CC1(C)CC(CC(=O)O)(c2ccc(Cl)cc2)CCO1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]acetic acid?
The InChIKey is YNABYQNSRTUFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3/c1-14(2)10-15(7-8-19-14,9-13(17)18)11-3-5-12(16)6-4-11/h3-6H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]acetic acid?
2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]acetic acid has a molecular weight of 282.77 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]acetic acid is sourced from PubChem (CID 4263613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).