2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid

C19H30O6 — CID 69304436

IUPAC2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid
SMILESCC(C)CCC(CO)(CO)C(C)C.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C11H24O2.C8H6O4/c1-9(2)5-6-11(7-12,8-13)10(3)4;9-7(10)5-3-1-2-4-6(5)8(11)12/h9-10,12-13H,5-8H2,1-4H3;1-4H,(H,9,10)(H,11,12)
InChIKeyAWPRMYNDURYJOG-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.13
Rot. Bonds8

About 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid

2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid (PubChem CID 69304436) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid.

Molecular Properties

Compound Name2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid
PubChem CID69304436
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid
SMILESCC(C)CCC(CO)(CO)C(C)C.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C11H24O2.C8H6O4/c1-9(2)5-6-11(7-12,8-13)10(3)4;9-7(10)5-3-1-2-4-6(5)8(11)12/h9-10,12-13H,5-8H2,1-4H3;1-4H,(H,9,10)(H,11,12)
InChIKeyAWPRMYNDURYJOG-UHFFFAOYSA-N
XLogP3.13
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid
CID 90415737
benzenesulfonic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol
CID 90416934
2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 158388365
2,2-dimethylpropane-1,3-diol;phthalic acid
CID 159239646
benzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol
CID 175248134
bis(6-methylheptanoic acid);phthalic acid
CID 175128807
2-hydroxybenzoic acid;8-methylnonan-1-ol
CID 157224226
methanediol;phthalic acid
CID 70525231
phthalic acid;2,2,4-trimethylpentane-1,3-diol
CID 86754841
2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid
CID 174458904
2-[methyl(3-methylbutyl)carbamoyl]benzoic acid
CID 60948718
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid?
The IUPAC name of 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid (CID 69304436) is 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid.
What is the SMILES notation for 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid?
The canonical SMILES for 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid is CC(C)CCC(CO)(CO)C(C)C.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid?
The InChIKey is AWPRMYNDURYJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2.C8H6O4/c1-9(2)5-6-11(7-12,8-13)10(3)4;9-7(10)5-3-1-2-4-6(5)8(11)12/h9-10,12-13H,5-8H2,1-4H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid?
2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid has a molecular weight of 354.44 g/mol, XLogP of 3.13, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid is sourced from PubChem (CID 69304436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).