bis(7-methyloctyl) hexanedioate;phthalic acid

C32H52O8 — CID 161396107

IUPACbis(7-methyloctyl) hexanedioate;phthalic acid
SMILESCC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C24H46O4.C8H6O4/c1-21(2)15-9-5-7-13-19-27-23(25)17-11-12-18-24(26)28-20-14-8-6-10-16-22(3)4;9-7(10)5-3-1-2-4-6(5)8(11)12/h21-22H,5-20H2,1-4H3;1-4H,(H,9,10)(H,11,12)
InChIKeyVTPRQHWUIYITCP-UHFFFAOYSA-N
MW564.76 g/mol
LogP7.93
Rot. Bonds21

About bis(7-methyloctyl) hexanedioate;phthalic acid

bis(7-methyloctyl) hexanedioate;phthalic acid (PubChem CID 161396107) has the molecular formula C32H52O8 and a molecular weight of 564.76 g/mol. Its IUPAC name is bis(7-methyloctyl) hexanedioate;phthalic acid.

Molecular Properties

Compound Namebis(7-methyloctyl) hexanedioate;phthalic acid
PubChem CID161396107
Molecular FormulaC32H52O8
Molecular Weight564.76 g/mol
Exact Mass564.37
IUPAC Namebis(7-methyloctyl) hexanedioate;phthalic acid
SMILESCC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C24H46O4.C8H6O4/c1-21(2)15-9-5-7-13-19-27-23(25)17-11-12-18-24(26)28-20-14-8-6-10-16-22(3)4;9-7(10)5-3-1-2-4-6(5)8(11)12/h21-22H,5-20H2,1-4H3;1-4H,(H,9,10)(H,11,12)
InChIKeyVTPRQHWUIYITCP-UHFFFAOYSA-N
XLogP7.93
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.76
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
2-(16-methylheptadecanoyloxycarbonyl)benzoic acid
CID 159416613
2-(7-methyloctanoyloxycarbonyl)benzoic acid
CID 86249268
bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate
CID 174922109
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
14-methylpentadecyl 9-methyldecanoate
CID 139914480
10-methylundecyl 9-methyldecanoate
CID 139914472

Frequently Asked Questions

What is the IUPAC name of bis(7-methyloctyl) hexanedioate;phthalic acid?
The IUPAC name of bis(7-methyloctyl) hexanedioate;phthalic acid (CID 161396107) is bis(7-methyloctyl) hexanedioate;phthalic acid.
What is the SMILES notation for bis(7-methyloctyl) hexanedioate;phthalic acid?
The canonical SMILES for bis(7-methyloctyl) hexanedioate;phthalic acid is CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of bis(7-methyloctyl) hexanedioate;phthalic acid?
The InChIKey is VTPRQHWUIYITCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4.C8H6O4/c1-21(2)15-9-5-7-13-19-27-23(25)17-11-12-18-24(26)28-20-14-8-6-10-16-22(3)4;9-7(10)5-3-1-2-4-6(5)8(11)12/h21-22H,5-20H2,1-4H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of bis(7-methyloctyl) hexanedioate;phthalic acid?
bis(7-methyloctyl) hexanedioate;phthalic acid has a molecular weight of 564.76 g/mol, XLogP of 7.93, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-methyloctyl) hexanedioate;phthalic acid is sourced from PubChem (CID 161396107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).