1-iodo-2,2,4-trimethylpentane-1,1-diol;bis(2-methylprop-2-enoic acid)

C16H29IO6 — CID 139298704

IUPAC1-iodo-2,2,4-trimethylpentane-1,1-diol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CC(C)CC(C)(C)C(O)(O)I
InChIInChI=1S/C8H17IO2.2C4H6O2/c1-6(2)5-7(3,4)8(9,10)11;2*1-3(2)4(5)6/h6,10-11H,5H2,1-4H3;2*1H2,2H3,(H,5,6)
InChIKeyMCQVVDSEPNPANR-UHFFFAOYSA-N
MW444.31 g/mol
LogP3.43
Rot. Bonds5

About 1-iodo-2,2,4-trimethylpentane-1,1-diol;bis(2-methylprop-2-enoic acid)

1-iodo-2,2,4-trimethylpentane-1,1-diol;bis(2-methylprop-2-enoic acid) (PubChem CID 139298704) has the molecular formula C16H29IO6 and a molecular weight of 444.31 g/mol. Its IUPAC name is 1-iodo-2,2,4-trimethylpentane-1,1-diol;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name1-iodo-2,2,4-trimethylpentane-1,1-diol;bis(2-methylprop-2-enoic acid)
PubChem CID139298704
Molecular FormulaC16H29IO6
Molecular Weight444.31 g/mol
Exact Mass444.10
IUPAC Name1-iodo-2,2,4-trimethylpentane-1,1-diol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CC(C)CC(C)(C)C(O)(O)I
InChIInChI=1S/C8H17IO2.2C4H6O2/c1-6(2)5-7(3,4)8(9,10)11;2*1-3(2)4(5)6/h6,10-11H,5H2,1-4H3;2*1H2,2H3,(H,5,6)
InChIKeyMCQVVDSEPNPANR-UHFFFAOYSA-N
XLogP3.43
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 131883821
CID 131883821
2-ethyl-1-iodo-2-methylpropane-1,1,3-triol;tris(2-methylprop-2-enoic acid)
CID 173277204
2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid
CID 174424376
2,2-dimethylpropane;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)
CID 174523782
bis(2-methylprop-2-enoic acid);tetrakis(propane-1,2-diol)
CID 173141679
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tetrakis(2-methylprop-2-enoic acid)
CID 158865662
2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)
CID 172778352
acetic acid;2,2,4-trimethylpentane;hydrate
CID 159555520
λ2-plumbane;2-methylprop-2-enoic acid
CID 173012443
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865
acetic acid;2-methylprop-2-enoic acid
CID 21426946
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2,2,4-trimethylpentane-1,1-diol;bis(2-methylprop-2-enoic acid)?
The IUPAC name of 1-iodo-2,2,4-trimethylpentane-1,1-diol;bis(2-methylprop-2-enoic acid) (CID 139298704) is 1-iodo-2,2,4-trimethylpentane-1,1-diol;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for 1-iodo-2,2,4-trimethylpentane-1,1-diol;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for 1-iodo-2,2,4-trimethylpentane-1,1-diol;bis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.CC(C)CC(C)(C)C(O)(O)I.
What is the InChIKey of 1-iodo-2,2,4-trimethylpentane-1,1-diol;bis(2-methylprop-2-enoic acid)?
The InChIKey is MCQVVDSEPNPANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17IO2.2C4H6O2/c1-6(2)5-7(3,4)8(9,10)11;2*1-3(2)4(5)6/h6,10-11H,5H2,1-4H3;2*1H2,2H3,(H,5,6).
What are the key properties of 1-iodo-2,2,4-trimethylpentane-1,1-diol;bis(2-methylprop-2-enoic acid)?
1-iodo-2,2,4-trimethylpentane-1,1-diol;bis(2-methylprop-2-enoic acid) has a molecular weight of 444.31 g/mol, XLogP of 3.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2,2,4-trimethylpentane-1,1-diol;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 139298704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).