3-(5-methylhexyl)phthalate

C15H18O4-2 — CID 57355873

IUPAC3-(5-methylhexyl)phthalate
SMILESCC(C)CCCCc1cccc(C(=O)[O-])c1C(=O)[O-]
InChIInChI=1S/C15H20O4/c1-10(2)6-3-4-7-11-8-5-9-12(14(16)17)13(11)15(18)19/h5,8-10H,3-4,6-7H2,1-2H3,(H,16,17)(H,18,19)/p-2
InChIKeyGOKCBMCFKRKHRN-UHFFFAOYSA-L
MW262.31 g/mol
LogP0.78
Rot. Bonds7

About 3-(5-methylhexyl)phthalate

3-(5-methylhexyl)phthalate (PubChem CID 57355873) has the molecular formula C15H18O4-2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(5-methylhexyl)phthalate.

Molecular Properties

Compound Name3-(5-methylhexyl)phthalate
PubChem CID57355873
Molecular FormulaC15H18O4-2
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name3-(5-methylhexyl)phthalate
SMILESCC(C)CCCCc1cccc(C(=O)[O-])c1C(=O)[O-]
InChIInChI=1S/C15H20O4/c1-10(2)6-3-4-7-11-8-5-9-12(14(16)17)13(11)15(18)19/h5,8-10H,3-4,6-7H2,1-2H3,(H,16,17)(H,18,19)/p-2
InChIKeyGOKCBMCFKRKHRN-UHFFFAOYSA-L
XLogP0.78
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

sodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate
CID 139803371
3-butylphthalate
CID 22401953
disodium;3-octylphthalate
CID 101286982
disodium;3-hexadecylphthalate
CID 70534514
bis(3-butylphthalate);cobalt
CID 158616915
3-(4-methyl-7-oxooctyl)phthalate
CID 131698778
3-(11-methyldodecyl)phthalic acid
CID 69475876
2-(5-methylhexyl)benzoic acid
CID 122392323
zinc bis(2-carboxy-6-(8-methylnonyl)phenolate)
CID 67892573
2,6-bis(6-methylheptyl)phenol
CID 14252215
2-(6-methylheptyl)benzoic acid
CID 23133407
2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid
CID 159122712

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylhexyl)phthalate?
The IUPAC name of 3-(5-methylhexyl)phthalate (CID 57355873) is 3-(5-methylhexyl)phthalate.
What is the SMILES notation for 3-(5-methylhexyl)phthalate?
The canonical SMILES for 3-(5-methylhexyl)phthalate is CC(C)CCCCc1cccc(C(=O)[O-])c1C(=O)[O-].
What is the InChIKey of 3-(5-methylhexyl)phthalate?
The InChIKey is GOKCBMCFKRKHRN-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H20O4/c1-10(2)6-3-4-7-11-8-5-9-12(14(16)17)13(11)15(18)19/h5,8-10H,3-4,6-7H2,1-2H3,(H,16,17)(H,18,19)/p-2.
What are the key properties of 3-(5-methylhexyl)phthalate?
3-(5-methylhexyl)phthalate has a molecular weight of 262.31 g/mol, XLogP of 0.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylhexyl)phthalate is sourced from PubChem (CID 57355873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).