3,4-bis(3-ethylpentyl)phthalate

C22H32O4-2 — CID 23514273

IUPAC3,4-bis(3-ethylpentyl)phthalate
SMILESCCC(CC)CCc1ccc(C(=O)[O-])c(C(=O)[O-])c1CCC(CC)CC
InChIInChI=1S/C22H34O4/c1-5-15(6-2)9-11-17-12-14-19(21(23)24)20(22(25)26)18(17)13-10-16(7-3)8-4/h12,14-16H,5-11,13H2,1-4H3,(H,23,24)(H,25,26)/p-2
InChIKeyDSNSNILJJPDHPL-UHFFFAOYSA-L
MW360.49 g/mol
LogP3.15
Rot. Bonds12

About 3,4-bis(3-ethylpentyl)phthalate

3,4-bis(3-ethylpentyl)phthalate (PubChem CID 23514273) has the molecular formula C22H32O4-2 and a molecular weight of 360.49 g/mol. Its IUPAC name is 3,4-bis(3-ethylpentyl)phthalate.

Molecular Properties

Compound Name3,4-bis(3-ethylpentyl)phthalate
PubChem CID23514273
Molecular FormulaC22H32O4-2
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name3,4-bis(3-ethylpentyl)phthalate
SMILESCCC(CC)CCc1ccc(C(=O)[O-])c(C(=O)[O-])c1CCC(CC)CC
InChIInChI=1S/C22H34O4/c1-5-15(6-2)9-11-17-12-14-19(21(23)24)20(22(25)26)18(17)13-10-16(7-3)8-4/h12,14-16H,5-11,13H2,1-4H3,(H,23,24)(H,25,26)/p-2
InChIKeyDSNSNILJJPDHPL-UHFFFAOYSA-L
XLogP3.15
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3-ethylpentyl)phthalate?
The IUPAC name of 3,4-bis(3-ethylpentyl)phthalate (CID 23514273) is 3,4-bis(3-ethylpentyl)phthalate.
What is the SMILES notation for 3,4-bis(3-ethylpentyl)phthalate?
The canonical SMILES for 3,4-bis(3-ethylpentyl)phthalate is CCC(CC)CCc1ccc(C(=O)[O-])c(C(=O)[O-])c1CCC(CC)CC.
What is the InChIKey of 3,4-bis(3-ethylpentyl)phthalate?
The InChIKey is DSNSNILJJPDHPL-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H34O4/c1-5-15(6-2)9-11-17-12-14-19(21(23)24)20(22(25)26)18(17)13-10-16(7-3)8-4/h12,14-16H,5-11,13H2,1-4H3,(H,23,24)(H,25,26)/p-2.
What are the key properties of 3,4-bis(3-ethylpentyl)phthalate?
3,4-bis(3-ethylpentyl)phthalate has a molecular weight of 360.49 g/mol, XLogP of 3.15, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3-ethylpentyl)phthalate is sourced from PubChem (CID 23514273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).