dodecane-1,1-diol;tris(prop-2-enoic acid)

C21H38O8 — CID 157166263

IUPACdodecane-1,1-diol;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CCCCCCCCCCCC(O)O
InChIInChI=1S/C12H26O2.3C3H4O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;3*1-2-3(4)5/h12-14H,2-11H2,1H3;3*2H,1H2,(H,4,5)
InChIKeyAMYGUAIELHFJTN-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.99
Rot. Bonds13

About dodecane-1,1-diol;tris(prop-2-enoic acid)

dodecane-1,1-diol;tris(prop-2-enoic acid) (PubChem CID 157166263) has the molecular formula C21H38O8 and a molecular weight of 418.53 g/mol. Its IUPAC name is dodecane-1,1-diol;tris(prop-2-enoic acid).

Molecular Properties

Compound Namedodecane-1,1-diol;tris(prop-2-enoic acid)
PubChem CID157166263
Molecular FormulaC21H38O8
Molecular Weight418.53 g/mol
Exact Mass418.26
IUPAC Namedodecane-1,1-diol;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CCCCCCCCCCCC(O)O
InChIInChI=1S/C12H26O2.3C3H4O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;3*1-2-3(4)5/h12-14H,2-11H2,1H3;3*2H,1H2,(H,4,5)
InChIKeyAMYGUAIELHFJTN-UHFFFAOYSA-N
XLogP3.99
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid)
CID 175987497
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
nonacosane-1,1-diol
CID 23066924
bis(2-methylprop-2-enoic acid);nonadecane-1,1-diol
CID 175364016
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
decane;dodecane-1,1-diol
CID 162011285
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
2-aminodecanoic acid;prop-2-enoic acid
CID 160700626
hexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid)
CID 174931993
dodecane-1,1-diol;dihydrochloride
CID 87128887
CID 172691644
CID 172691644

Frequently Asked Questions

What is the IUPAC name of dodecane-1,1-diol;tris(prop-2-enoic acid)?
The IUPAC name of dodecane-1,1-diol;tris(prop-2-enoic acid) (CID 157166263) is dodecane-1,1-diol;tris(prop-2-enoic acid).
What is the SMILES notation for dodecane-1,1-diol;tris(prop-2-enoic acid)?
The canonical SMILES for dodecane-1,1-diol;tris(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CCCCCCCCCCCC(O)O.
What is the InChIKey of dodecane-1,1-diol;tris(prop-2-enoic acid)?
The InChIKey is AMYGUAIELHFJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2.3C3H4O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;3*1-2-3(4)5/h12-14H,2-11H2,1H3;3*2H,1H2,(H,4,5).
What are the key properties of dodecane-1,1-diol;tris(prop-2-enoic acid)?
dodecane-1,1-diol;tris(prop-2-enoic acid) has a molecular weight of 418.53 g/mol, XLogP of 3.99, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1,1-diol;tris(prop-2-enoic acid) is sourced from PubChem (CID 157166263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).