4-[(E)-4,4-dimethylpent-2-en-2-yl]benzoic acid

C14H18O2 — CID 69069858

IUPAC4-[(E)-4,4-dimethylpent-2-en-2-yl]benzoic acid
SMILESC/C(=C\C(C)(C)C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O2/c1-10(9-14(2,3)4)11-5-7-12(8-6-11)13(15)16/h5-9H,1-4H3,(H,15,16)/b10-9+
InChIKeyKTLOLZNWZWRZBT-MDZDMXLPSA-N
MW218.30 g/mol
LogP3.83
Rot. Bonds2

About 4-[(E)-4,4-dimethylpent-2-en-2-yl]benzoic acid

4-[(E)-4,4-dimethylpent-2-en-2-yl]benzoic acid (PubChem CID 69069858) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[(E)-4,4-dimethylpent-2-en-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-4,4-dimethylpent-2-en-2-yl]benzoic acid
PubChem CID69069858
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name4-[(E)-4,4-dimethylpent-2-en-2-yl]benzoic acid
SMILESC/C(=C\C(C)(C)C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O2/c1-10(9-14(2,3)4)11-5-7-12(8-6-11)13(15)16/h5-9H,1-4H3,(H,15,16)/b10-9+
InChIKeyKTLOLZNWZWRZBT-MDZDMXLPSA-N
XLogP3.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

acetic acid;terephthalic acid
CID 158530154
N-butan-2-yl-4-[(E)-4,4-dimethylpent-2-en-2-yl]benzamide
CID 71046019
terephthalic acid
CID 160582437
4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid
CID 5316894
4-acetyl(11C)benzoic acid
CID 11205952
acetic acid;cobalt;manganese;terephthalic acid
CID 174955175
terephthalic acid;dihydrofluoride
CID 70485309
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
bis(prop-1-ene);terephthalic acid
CID 159254525
2-methylbut-2-enoic acid;terephthalic acid
CID 161452509
benzoic acid;4-but-2-en-2-ylphenol
CID 71383513

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4,4-dimethylpent-2-en-2-yl]benzoic acid?
The IUPAC name of 4-[(E)-4,4-dimethylpent-2-en-2-yl]benzoic acid (CID 69069858) is 4-[(E)-4,4-dimethylpent-2-en-2-yl]benzoic acid.
What is the SMILES notation for 4-[(E)-4,4-dimethylpent-2-en-2-yl]benzoic acid?
The canonical SMILES for 4-[(E)-4,4-dimethylpent-2-en-2-yl]benzoic acid is C/C(=C\C(C)(C)C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-4,4-dimethylpent-2-en-2-yl]benzoic acid?
The InChIKey is KTLOLZNWZWRZBT-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H18O2/c1-10(9-14(2,3)4)11-5-7-12(8-6-11)13(15)16/h5-9H,1-4H3,(H,15,16)/b10-9+.
What are the key properties of 4-[(E)-4,4-dimethylpent-2-en-2-yl]benzoic acid?
4-[(E)-4,4-dimethylpent-2-en-2-yl]benzoic acid has a molecular weight of 218.30 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4,4-dimethylpent-2-en-2-yl]benzoic acid is sourced from PubChem (CID 69069858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).