bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid

C28H38O8 — CID 174502958

IUPACbis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid
SMILESC=C(C)C(=O)OC1CCCCC1.C=C(C)C(=O)OC1CCCCC1.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/2C10H16O2.C8H6O4/c2*1-8(2)10(11)12-9-6-4-3-5-7-9;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*9H,1,3-7H2,2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyMVRHLBXCGUFJJI-UHFFFAOYSA-N
MW502.60 g/mol
LogP5.96
Rot. Bonds6

About bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid

bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid (PubChem CID 174502958) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid.

Molecular Properties

Compound Namebis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid
PubChem CID174502958
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Namebis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid
SMILESC=C(C)C(=O)OC1CCCCC1.C=C(C)C(=O)OC1CCCCC1.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/2C10H16O2.C8H6O4/c2*1-8(2)10(11)12-9-6-4-3-5-7-9;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*9H,1,3-7H2,2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyMVRHLBXCGUFJJI-UHFFFAOYSA-N
XLogP5.96
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208
cyclohexyl 2-methylprop-2-enoate;methanol
CID 67315224
cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enamide
CID 174857281
tert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174729608
butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate
CID 174949119
benzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 70554494
[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate
CID 126595758
cyclohexyloxycarbonyl 2-methylprop-2-enoate
CID 156840126
cyclohexyl 2-(4-cyanophenyl)prop-2-enoate
CID 66660518
[1-[4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoyl]piperidin-4-yl] 2-methylprop-2-enoate
CID 118550634

Frequently Asked Questions

What is the IUPAC name of bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid?
The IUPAC name of bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid (CID 174502958) is bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid.
What is the SMILES notation for bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid?
The canonical SMILES for bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid is C=C(C)C(=O)OC1CCCCC1.C=C(C)C(=O)OC1CCCCC1.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid?
The InChIKey is MVRHLBXCGUFJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16O2.C8H6O4/c2*1-8(2)10(11)12-9-6-4-3-5-7-9;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*9H,1,3-7H2,2H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid?
bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid has a molecular weight of 502.60 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid is sourced from PubChem (CID 174502958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).