bis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid

C24H38O12 — CID 161076356

IUPACbis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.O=C(O)c1ccccc1C(=O)O.OCCCCO.OCCCCO
InChIInChI=1S/C8H6O4.2C4H6O2.2C4H10O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-3(2)4(5)6;2*5-3-1-2-4-6/h1-4H,(H,9,10)(H,11,12);2*1H2,2H3,(H,5,6);2*5-6H,1-4H2
InChIKeyUFIDZOWWULYCPB-UHFFFAOYSA-N
MW518.56 g/mol
LogP1.88
Rot. Bonds10

About bis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid

bis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid (PubChem CID 161076356) has the molecular formula C24H38O12 and a molecular weight of 518.56 g/mol. Its IUPAC name is bis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid.

Molecular Properties

Compound Namebis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid
PubChem CID161076356
Molecular FormulaC24H38O12
Molecular Weight518.56 g/mol
Exact Mass518.24
IUPAC Namebis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.O=C(O)c1ccccc1C(=O)O.OCCCCO.OCCCCO
InChIInChI=1S/C8H6O4.2C4H6O2.2C4H10O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-3(2)4(5)6;2*5-3-1-2-4-6/h1-4H,(H,9,10)(H,11,12);2*1H2,2H3,(H,5,6);2*5-6H,1-4H2
InChIKeyUFIDZOWWULYCPB-UHFFFAOYSA-N
XLogP1.88
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 51.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 146636076
formaldehyde;phthalic acid
CID 174659618
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473
2-(1-hydroxyethenyl)benzoic acid
CID 157143248
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CID 174864090
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CID 174640538

Frequently Asked Questions

What is the IUPAC name of bis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid?
The IUPAC name of bis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid (CID 161076356) is bis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid.
What is the SMILES notation for bis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid?
The canonical SMILES for bis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid is C=C(C)C(=O)O.C=C(C)C(=O)O.O=C(O)c1ccccc1C(=O)O.OCCCCO.OCCCCO.
What is the InChIKey of bis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid?
The InChIKey is UFIDZOWWULYCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C4H6O2.2C4H10O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-3(2)4(5)6;2*5-3-1-2-4-6/h1-4H,(H,9,10)(H,11,12);2*1H2,2H3,(H,5,6);2*5-6H,1-4H2.
What are the key properties of bis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid?
bis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid has a molecular weight of 518.56 g/mol, XLogP of 1.88, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid is sourced from PubChem (CID 161076356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).