bis(6-methylheptyl) 2-phenylbutanedioate

C26H42O4 — CID 175247194

IUPACbis(6-methylheptyl) 2-phenylbutanedioate
SMILESCC(C)CCCCCOC(=O)CC(C(=O)OCCCCCC(C)C)c1ccccc1
InChIInChI=1S/C26H42O4/c1-21(2)14-8-6-12-18-29-25(27)20-24(23-16-10-5-11-17-23)26(28)30-19-13-7-9-15-22(3)4/h5,10-11,16-17,21-22,24H,6-9,12-15,18-20H2,1-4H3
InChIKeyMMDAKMOGAWTXED-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.68
Rot. Bonds16

About bis(6-methylheptyl) 2-phenylbutanedioate

bis(6-methylheptyl) 2-phenylbutanedioate (PubChem CID 175247194) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is bis(6-methylheptyl) 2-phenylbutanedioate.

Molecular Properties

Compound Namebis(6-methylheptyl) 2-phenylbutanedioate
PubChem CID175247194
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namebis(6-methylheptyl) 2-phenylbutanedioate
SMILESCC(C)CCCCCOC(=O)CC(C(=O)OCCCCCC(C)C)c1ccccc1
InChIInChI=1S/C26H42O4/c1-21(2)14-8-6-12-18-29-25(27)20-24(23-16-10-5-11-17-23)26(28)30-19-13-7-9-15-22(3)4/h5,10-11,16-17,21-22,24H,6-9,12-15,18-20H2,1-4H3
InChIKeyMMDAKMOGAWTXED-UHFFFAOYSA-N
XLogP6.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.68
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

diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511
8-methylnonyl 3-phenylpropanoate
CID 129279386
heptyl 2-phenylhexanoate
CID 67351180
butyl 2-phenyltetradecanoate
CID 70564720
bis(7-methyloctyl) hexanedioate;phthalic acid
CID 161396107
7-methyloctyl 4-oxo-4-phenylbutanoate
CID 123479045
14-methylpentadecyl benzoate
CID 141181298
2-methylpropanoyl 8-methyl-2-phenylnonaneperoxoate
CID 172713023
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
7-methyl-2-phenyloctanoic acid
CID 83162771

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl) 2-phenylbutanedioate?
The IUPAC name of bis(6-methylheptyl) 2-phenylbutanedioate (CID 175247194) is bis(6-methylheptyl) 2-phenylbutanedioate.
What is the SMILES notation for bis(6-methylheptyl) 2-phenylbutanedioate?
The canonical SMILES for bis(6-methylheptyl) 2-phenylbutanedioate is CC(C)CCCCCOC(=O)CC(C(=O)OCCCCCC(C)C)c1ccccc1.
What is the InChIKey of bis(6-methylheptyl) 2-phenylbutanedioate?
The InChIKey is MMDAKMOGAWTXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-21(2)14-8-6-12-18-29-25(27)20-24(23-16-10-5-11-17-23)26(28)30-19-13-7-9-15-22(3)4/h5,10-11,16-17,21-22,24H,6-9,12-15,18-20H2,1-4H3.
What are the key properties of bis(6-methylheptyl) 2-phenylbutanedioate?
bis(6-methylheptyl) 2-phenylbutanedioate has a molecular weight of 418.62 g/mol, XLogP of 6.68, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl) 2-phenylbutanedioate is sourced from PubChem (CID 175247194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).