butanedioic acid;1-hydroperoxyoctadecane

C22H44O6 — CID 154975384

IUPACbutanedioic acid;1-hydroperoxyoctadecane
SMILESCCCCCCCCCCCCCCCCCCOO.O=C(O)CCC(=O)O
InChIInChI=1S/C18H38O2.C4H6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19;5-3(6)1-2-4(7)8/h19H,2-18H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyGVBWTGRDKJDTDZ-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.67
Rot. Bonds20

About butanedioic acid;1-hydroperoxyoctadecane

butanedioic acid;1-hydroperoxyoctadecane (PubChem CID 154975384) has the molecular formula C22H44O6 and a molecular weight of 404.59 g/mol. Its IUPAC name is butanedioic acid;1-hydroperoxyoctadecane.

Molecular Properties

Compound Namebutanedioic acid;1-hydroperoxyoctadecane
PubChem CID154975384
Molecular FormulaC22H44O6
Molecular Weight404.59 g/mol
Exact Mass404.31
IUPAC Namebutanedioic acid;1-hydroperoxyoctadecane
SMILESCCCCCCCCCCCCCCCCCCOO.O=C(O)CCC(=O)O
InChIInChI=1S/C18H38O2.C4H6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19;5-3(6)1-2-4(7)8/h19H,2-18H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyGVBWTGRDKJDTDZ-UHFFFAOYSA-N
XLogP6.67
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;1-hydroperoxydocosane
CID 175324088
bis(butanedioic acid);decane
CID 159628544
1-hydroperoxyheptadecane
CID 123893325
bis(1-hydroperoxytetradecane) dicarbonate
CID 18381164
8-hydroperoxyoctanoic acid
CID 91550474
15-pentoxypentadecanoic acid
CID 89280169
azane;4-decoxy-4-oxobutanoic acid
CID 174695471
CID 172796550
CID 172796550
3-(2-heptoxyethoxy)propanoic acid
CID 71368458
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride
CID 173451221
4-octoxy-4-sulfanylidenebutanoic acid
CID 140981961
(813C)octadecanoic acid
CID 171379166

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-hydroperoxyoctadecane?
The IUPAC name of butanedioic acid;1-hydroperoxyoctadecane (CID 154975384) is butanedioic acid;1-hydroperoxyoctadecane.
What is the SMILES notation for butanedioic acid;1-hydroperoxyoctadecane?
The canonical SMILES for butanedioic acid;1-hydroperoxyoctadecane is CCCCCCCCCCCCCCCCCCOO.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;1-hydroperoxyoctadecane?
The InChIKey is GVBWTGRDKJDTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2.C4H6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19;5-3(6)1-2-4(7)8/h19H,2-18H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;1-hydroperoxyoctadecane?
butanedioic acid;1-hydroperoxyoctadecane has a molecular weight of 404.59 g/mol, XLogP of 6.67, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-hydroperoxyoctadecane is sourced from PubChem (CID 154975384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).