4-(2,6-dimethylheptan-4-yl)phthalic acid

C17H24O4 — CID 175002799

IUPAC4-(2,6-dimethylheptan-4-yl)phthalic acid
SMILESCC(C)CC(CC(C)C)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C17H24O4/c1-10(2)7-13(8-11(3)4)12-5-6-14(16(18)19)15(9-12)17(20)21/h5-6,9-11,13H,7-8H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyVOWMPJCXOWLBCQ-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.26
Rot. Bonds7

About 4-(2,6-dimethylheptan-4-yl)phthalic acid

4-(2,6-dimethylheptan-4-yl)phthalic acid (PubChem CID 175002799) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-(2,6-dimethylheptan-4-yl)phthalic acid.

Molecular Properties

Compound Name4-(2,6-dimethylheptan-4-yl)phthalic acid
PubChem CID175002799
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name4-(2,6-dimethylheptan-4-yl)phthalic acid
SMILESCC(C)CC(CC(C)C)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C17H24O4/c1-10(2)7-13(8-11(3)4)12-5-6-14(16(18)19)15(9-12)17(20)21/h5-6,9-11,13H,7-8H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyVOWMPJCXOWLBCQ-UHFFFAOYSA-N
XLogP4.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid
CID 174963783
4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid
CID 134587594
4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid
CID 22709094
4-[[3-carboxy-4-[2-carboxy-4-[(3,4-dicarboxyphenyl)-hydroxymethyl]benzoyl]oxycarbonylphenyl]-hydroxymethyl]phthalic acid
CID 22214445
2-hydroxy-4-pentan-3-ylbenzoic acid
CID 126760292
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid
CID 82045596
2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid
CID 174868756
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
4-butan-2-yl-2-hydroxybenzoic acid
CID 54169876
2-iodo-4-propan-2-ylbenzoic acid
CID 131312155
2-hydroxy-5-[(1S)-1-hydroxyethyl]benzoic acid
CID 131037950

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylheptan-4-yl)phthalic acid?
The IUPAC name of 4-(2,6-dimethylheptan-4-yl)phthalic acid (CID 175002799) is 4-(2,6-dimethylheptan-4-yl)phthalic acid.
What is the SMILES notation for 4-(2,6-dimethylheptan-4-yl)phthalic acid?
The canonical SMILES for 4-(2,6-dimethylheptan-4-yl)phthalic acid is CC(C)CC(CC(C)C)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-(2,6-dimethylheptan-4-yl)phthalic acid?
The InChIKey is VOWMPJCXOWLBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(2)7-13(8-11(3)4)12-5-6-14(16(18)19)15(9-12)17(20)21/h5-6,9-11,13H,7-8H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 4-(2,6-dimethylheptan-4-yl)phthalic acid?
4-(2,6-dimethylheptan-4-yl)phthalic acid has a molecular weight of 292.38 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylheptan-4-yl)phthalic acid is sourced from PubChem (CID 175002799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).