3-(4-methyl-7-oxooctyl)phthalate

C17H20O5-2 — CID 131698778

IUPAC3-(4-methyl-7-oxooctyl)phthalate
SMILESCC(=O)CCC(C)CCCc1cccc(C(=O)[O-])c1C(=O)[O-]
InChIInChI=1S/C17H22O5/c1-11(9-10-12(2)18)5-3-6-13-7-4-8-14(16(19)20)15(13)17(21)22/h4,7-8,11H,3,5-6,9-10H2,1-2H3,(H,19,20)(H,21,22)/p-2
InChIKeyTVCWEUOMMJRDSK-UHFFFAOYSA-L
MW304.34 g/mol
LogP0.74
Rot. Bonds9

About 3-(4-methyl-7-oxooctyl)phthalate

3-(4-methyl-7-oxooctyl)phthalate (PubChem CID 131698778) has the molecular formula C17H20O5-2 and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-(4-methyl-7-oxooctyl)phthalate.

Molecular Properties

Compound Name3-(4-methyl-7-oxooctyl)phthalate
PubChem CID131698778
Molecular FormulaC17H20O5-2
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name3-(4-methyl-7-oxooctyl)phthalate
SMILESCC(=O)CCC(C)CCCc1cccc(C(=O)[O-])c1C(=O)[O-]
InChIInChI=1S/C17H22O5/c1-11(9-10-12(2)18)5-3-6-13-7-4-8-14(16(19)20)15(13)17(21)22/h4,7-8,11H,3,5-6,9-10H2,1-2H3,(H,19,20)(H,21,22)/p-2
InChIKeyTVCWEUOMMJRDSK-UHFFFAOYSA-L
XLogP0.74
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-methylhexyl)phthalate
CID 57355873
3-butylphthalate
CID 22401953
bis(3-butylphthalate);cobalt
CID 158616915
disodium;3-hexadecylphthalate
CID 70534514
disodium;3-octylphthalate
CID 101286982
sodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate
CID 139803371
trimagnesium bis(benzene-1,2,3-tricarboxylate)
CID 67068179
2-[5-(2-carboxylatophenyl)pentyl]benzoate
CID 71439471
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
3-(11-methyldodecyl)phthalic acid
CID 69475876
sodium 3-butyl-2-methylbenzoate
CID 67715535
benzene-1,2,3-tricarboxylate;tris(tetraethylazanium)
CID 171478300

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-7-oxooctyl)phthalate?
The IUPAC name of 3-(4-methyl-7-oxooctyl)phthalate (CID 131698778) is 3-(4-methyl-7-oxooctyl)phthalate.
What is the SMILES notation for 3-(4-methyl-7-oxooctyl)phthalate?
The canonical SMILES for 3-(4-methyl-7-oxooctyl)phthalate is CC(=O)CCC(C)CCCc1cccc(C(=O)[O-])c1C(=O)[O-].
What is the InChIKey of 3-(4-methyl-7-oxooctyl)phthalate?
The InChIKey is TVCWEUOMMJRDSK-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H22O5/c1-11(9-10-12(2)18)5-3-6-13-7-4-8-14(16(19)20)15(13)17(21)22/h4,7-8,11H,3,5-6,9-10H2,1-2H3,(H,19,20)(H,21,22)/p-2.
What are the key properties of 3-(4-methyl-7-oxooctyl)phthalate?
3-(4-methyl-7-oxooctyl)phthalate has a molecular weight of 304.34 g/mol, XLogP of 0.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-7-oxooctyl)phthalate is sourced from PubChem (CID 131698778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).