3,4-bis(2-methylpropyl)phthalate

C16H20O4-2 — CID 22174396

IUPAC3,4-bis(2-methylpropyl)phthalate
SMILESCC(C)Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1CC(C)C
InChIInChI=1S/C16H22O4/c1-9(2)7-11-5-6-12(15(17)18)14(16(19)20)13(11)8-10(3)4/h5-6,9-10H,7-8H2,1-4H3,(H,17,18)(H,19,20)/p-2
InChIKeyQCUVQXLOJNVPNP-UHFFFAOYSA-L
MW276.33 g/mol
LogP0.81
Rot. Bonds6

About 3,4-bis(2-methylpropyl)phthalate

3,4-bis(2-methylpropyl)phthalate (PubChem CID 22174396) has the molecular formula C16H20O4-2 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3,4-bis(2-methylpropyl)phthalate.

Molecular Properties

Compound Name3,4-bis(2-methylpropyl)phthalate
PubChem CID22174396
Molecular FormulaC16H20O4-2
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3,4-bis(2-methylpropyl)phthalate
SMILESCC(C)Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1CC(C)C
InChIInChI=1S/C16H22O4/c1-9(2)7-11-5-6-12(15(17)18)14(16(19)20)13(11)8-10(3)4/h5-6,9-10H,7-8H2,1-4H3,(H,17,18)(H,19,20)/p-2
InChIKeyQCUVQXLOJNVPNP-UHFFFAOYSA-L
XLogP0.81
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-methylpropyl)phthalate?
The IUPAC name of 3,4-bis(2-methylpropyl)phthalate (CID 22174396) is 3,4-bis(2-methylpropyl)phthalate.
What is the SMILES notation for 3,4-bis(2-methylpropyl)phthalate?
The canonical SMILES for 3,4-bis(2-methylpropyl)phthalate is CC(C)Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1CC(C)C.
What is the InChIKey of 3,4-bis(2-methylpropyl)phthalate?
The InChIKey is QCUVQXLOJNVPNP-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H22O4/c1-9(2)7-11-5-6-12(15(17)18)14(16(19)20)13(11)8-10(3)4/h5-6,9-10H,7-8H2,1-4H3,(H,17,18)(H,19,20)/p-2.
What are the key properties of 3,4-bis(2-methylpropyl)phthalate?
3,4-bis(2-methylpropyl)phthalate has a molecular weight of 276.33 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-methylpropyl)phthalate is sourced from PubChem (CID 22174396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).