4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid

C14H18O4 — CID 23561892

IUPAC4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid
SMILESCCC1CC(C)OC(c2ccc(C(=O)O)cc2)O1
InChIInChI=1S/C14H18O4/c1-3-12-8-9(2)17-14(18-12)11-6-4-10(5-7-11)13(15)16/h4-7,9,12,14H,3,8H2,1-2H3,(H,15,16)
InChIKeyCRFBKKOSRHZJNB-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.99
Rot. Bonds3

About 4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid

4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid (PubChem CID 23561892) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid
PubChem CID23561892
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid
SMILESCCC1CC(C)OC(c2ccc(C(=O)O)cc2)O1
InChIInChI=1S/C14H18O4/c1-3-12-8-9(2)17-14(18-12)11-6-4-10(5-7-11)13(15)16/h4-7,9,12,14H,3,8H2,1-2H3,(H,15,16)
InChIKeyCRFBKKOSRHZJNB-UHFFFAOYSA-N
XLogP2.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(6-methyl-2-phenyl-1,3-dioxan-4-yl)acetate
CID 91609014
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CID 54533805
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CID 67504750
1,4-dimethylcyclohexane;terephthalic acid
CID 66647934
4-[(2S)-oxiran-2-yl]benzoic acid
CID 86313476
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CID 158352815
benzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol
CID 71407809
4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid
CID 125457971
4-(4-methylcyclohexyl)benzoic acid
CID 56632428
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051084
4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051085
4-[(1S,2S)-2-aminocyclopropyl]benzoic acid
CID 124506637

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid?
The IUPAC name of 4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid (CID 23561892) is 4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid.
What is the SMILES notation for 4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid?
The canonical SMILES for 4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid is CCC1CC(C)OC(c2ccc(C(=O)O)cc2)O1.
What is the InChIKey of 4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid?
The InChIKey is CRFBKKOSRHZJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-12-8-9(2)17-14(18-12)11-6-4-10(5-7-11)13(15)16/h4-7,9,12,14H,3,8H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid?
4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid is sourced from PubChem (CID 23561892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).