dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)

C22H40O8 — CID 158703617

IUPACdodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=CC(=O)O.C=CC(=O)O.OCCCCCCCCCCCCO
InChIInChI=1S/C12H26O2.C4H6O2.2C3H4O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14;1-3(2)4(5)6;2*1-2-3(4)5/h13-14H,1-12H2;1H2,2H3,(H,5,6);2*2H,1H2,(H,4,5)
InChIKeyIHVQLZRPXMVSEF-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.03
Rot. Bonds14

About dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)

dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid) (PubChem CID 158703617) has the molecular formula C22H40O8 and a molecular weight of 432.55 g/mol. Its IUPAC name is dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid).

Molecular Properties

Compound Namedodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)
PubChem CID158703617
Molecular FormulaC22H40O8
Molecular Weight432.55 g/mol
Exact Mass432.27
IUPAC Namedodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=CC(=O)O.C=CC(=O)O.OCCCCCCCCCCCCO
InChIInChI=1S/C12H26O2.C4H6O2.2C3H4O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14;1-3(2)4(5)6;2*1-2-3(4)5/h13-14H,1-12H2;1H2,2H3,(H,5,6);2*2H,1H2,(H,4,5)
InChIKeyIHVQLZRPXMVSEF-UHFFFAOYSA-N
XLogP4.03
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

2-methylprop-2-enoic acid;propane-1,3-diol;bis(prop-2-enoic acid)
CID 162080940
bis(ethane-1,2-diol);2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173402530
bis(2-methylprop-2-enoic acid);octane-1,8-diol
CID 87149429
ethane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217491
2-methylprop-2-enoic acid;propan-2-one;prop-2-enoic acid
CID 174363133
octadecan-1-ol;prop-2-enoic acid
CID 88814637
2-methylprop-2-enoic acid;octan-1-ol
CID 174681035
decan-1-ol;2-methylprop-2-enoic acid
CID 174640538
hexadecan-1-ol;bis(prop-2-enoic acid)
CID 175738657
2-methylprop-2-enoic acid;prop-2-enoic acid;silylsilane
CID 173358641
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid)
CID 159680832
12-aminododecan-1-ol;2-methylprop-2-enoic acid
CID 175402226

Frequently Asked Questions

What is the IUPAC name of dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)?
The IUPAC name of dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid) (CID 158703617) is dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid).
What is the SMILES notation for dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)?
The canonical SMILES for dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid) is C=C(C)C(=O)O.C=CC(=O)O.C=CC(=O)O.OCCCCCCCCCCCCO.
What is the InChIKey of dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)?
The InChIKey is IHVQLZRPXMVSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2.C4H6O2.2C3H4O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14;1-3(2)4(5)6;2*1-2-3(4)5/h13-14H,1-12H2;1H2,2H3,(H,5,6);2*2H,1H2,(H,4,5).
What are the key properties of dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)?
dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid) has a molecular weight of 432.55 g/mol, XLogP of 4.03, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid) is sourced from PubChem (CID 158703617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).