icosane;nonadecane;bis(prop-2-enoic acid)

C45H90O4 — CID 173305512

IUPACicosane;nonadecane;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H42.C19H40.2C3H4O2/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;2*1-2-3(4)5/h3-20H2,1-2H3;3-19H2,1-2H3;2*2H,1H2,(H,4,5)
InChIKeyRUIVWIGUVJUHBK-UHFFFAOYSA-N
MW695.21 g/mol
LogP16.22
Rot. Bonds35

About icosane;nonadecane;bis(prop-2-enoic acid)

icosane;nonadecane;bis(prop-2-enoic acid) (PubChem CID 173305512) has the molecular formula C45H90O4 and a molecular weight of 695.21 g/mol. Its IUPAC name is icosane;nonadecane;bis(prop-2-enoic acid).

Molecular Properties

Compound Nameicosane;nonadecane;bis(prop-2-enoic acid)
PubChem CID173305512
Molecular FormulaC45H90O4
Molecular Weight695.21 g/mol
Exact Mass694.68
IUPAC Nameicosane;nonadecane;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H42.C19H40.2C3H4O2/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;2*1-2-3(4)5/h3-20H2,1-2H3;3-19H2,1-2H3;2*2H,1H2,(H,4,5)
InChIKeyRUIVWIGUVJUHBK-UHFFFAOYSA-N
XLogP16.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.21
LogP ≤ 516.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

heptadecane;prop-2-enoic acid
CID 158681422
octadecan-1-ol;prop-2-enoic acid
CID 88814637
hexadecan-1-ol;bis(prop-2-enoic acid)
CID 175738657
dodecan-1-amine;prop-2-enoic acid
CID 87328751
octadecan-1-amine;prop-2-enoic acid
CID 10427444
pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane
CID 158659155
octadecanoic acid;bis(prop-2-enoic acid);zinc
CID 173129108
prop-2-enoic acid;trioctylphosphane
CID 158882844
prop-2-enoic acid;undecan-6-one
CID 122573755
dodecane-1,1-diol;tris(prop-2-enoic acid)
CID 157166263
tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)
CID 159232683
butan-1-ol;prop-2-enoic acid
CID 18402454

Frequently Asked Questions

What is the IUPAC name of icosane;nonadecane;bis(prop-2-enoic acid)?
The IUPAC name of icosane;nonadecane;bis(prop-2-enoic acid) (CID 173305512) is icosane;nonadecane;bis(prop-2-enoic acid).
What is the SMILES notation for icosane;nonadecane;bis(prop-2-enoic acid)?
The canonical SMILES for icosane;nonadecane;bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.CCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of icosane;nonadecane;bis(prop-2-enoic acid)?
The InChIKey is RUIVWIGUVJUHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42.C19H40.2C3H4O2/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;2*1-2-3(4)5/h3-20H2,1-2H3;3-19H2,1-2H3;2*2H,1H2,(H,4,5).
What are the key properties of icosane;nonadecane;bis(prop-2-enoic acid)?
icosane;nonadecane;bis(prop-2-enoic acid) has a molecular weight of 695.21 g/mol, XLogP of 16.22, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosane;nonadecane;bis(prop-2-enoic acid) is sourced from PubChem (CID 173305512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).