tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)

C38H72O14 — CID 159232683

IUPACtetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CCCCCCCCCCCCC(O)(O)O.CCCCCCCCCCCCC(O)(O)O
InChIInChI=1S/2C13H28O3.4C3H4O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13(14,15)16;4*1-2-3(4)5/h2*14-16H,2-12H2,1H3;4*2H,1H2,(H,4,5)
InChIKeyKTCHTHDUPLQASF-UHFFFAOYSA-N
MW752.98 g/mol
LogP6.88
Rot. Bonds26

About tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)

tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol) (PubChem CID 159232683) has the molecular formula C38H72O14 and a molecular weight of 752.98 g/mol. Its IUPAC name is tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol).

Molecular Properties

Compound Nametetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)
PubChem CID159232683
Molecular FormulaC38H72O14
Molecular Weight752.98 g/mol
Exact Mass752.49
IUPAC Nametetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CCCCCCCCCCCCC(O)(O)O.CCCCCCCCCCCCC(O)(O)O
InChIInChI=1S/2C13H28O3.4C3H4O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13(14,15)16;4*1-2-3(4)5/h2*14-16H,2-12H2,1H3;4*2H,1H2,(H,4,5)
InChIKeyKTCHTHDUPLQASF-UHFFFAOYSA-N
XLogP6.88
TPSA270.58 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.98
LogP ≤ 56.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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

heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
triacontane-1,1,1-triol
CID 87376487
dodecane-1,1,1-triol
CID 22412604
hexadecane-1,1,1-triol;hydrobromide
CID 174918449
pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane
CID 158659155
hexadecan-1-ol;bis(prop-2-enoic acid)
CID 175738657
octadecan-1-ol;prop-2-enoic acid
CID 88814637
bis(propane-1,1,1-triol);tris(prop-2-enoic acid)
CID 160840760
dodecan-1-amine;prop-2-enoic acid
CID 87328751
octadecan-1-amine;prop-2-enoic acid
CID 10427444
prop-2-enoic acid;trioctylphosphane
CID 158882844

Frequently Asked Questions

What is the IUPAC name of tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)?
The IUPAC name of tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol) (CID 159232683) is tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol).
What is the SMILES notation for tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)?
The canonical SMILES for tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CCCCCCCCCCCCC(O)(O)O.CCCCCCCCCCCCC(O)(O)O.
What is the InChIKey of tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)?
The InChIKey is KTCHTHDUPLQASF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H28O3.4C3H4O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13(14,15)16;4*1-2-3(4)5/h2*14-16H,2-12H2,1H3;4*2H,1H2,(H,4,5).
What are the key properties of tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)?
tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol) has a molecular weight of 752.98 g/mol, XLogP of 6.88, 26 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol) is sourced from PubChem (CID 159232683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).