formic acid;henicosane-7,12-dione

C22H42O4 — CID 175044766

IUPACformic acid;henicosane-7,12-dione
SMILESCCCCCCCCCC(=O)CCCCC(=O)CCCCCC.O=CO
InChIInChI=1S/C21H40O2.CH2O2/c1-3-5-7-9-10-11-13-17-21(23)19-15-14-18-20(22)16-12-8-6-4-2;2-1-3/h3-19H2,1-2H3;1H,(H,2,3)
InChIKeyRCNDGXWWKVMZAA-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.50
Rot. Bonds18

About formic acid;henicosane-7,12-dione

formic acid;henicosane-7,12-dione (PubChem CID 175044766) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is formic acid;henicosane-7,12-dione.

Molecular Properties

Compound Nameformic acid;henicosane-7,12-dione
PubChem CID175044766
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Nameformic acid;henicosane-7,12-dione
SMILESCCCCCCCCCC(=O)CCCCC(=O)CCCCCC.O=CO
InChIInChI=1S/C21H40O2.CH2O2/c1-3-5-7-9-10-11-13-17-21(23)19-15-14-18-20(22)16-12-8-6-4-2;2-1-3/h3-19H2,1-2H3;1H,(H,2,3)
InChIKeyRCNDGXWWKVMZAA-UHFFFAOYSA-N
XLogP6.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
dodecan-5-one
CID 29771
ethene;tridecan-7-one
CID 159715360
octadecan-4-one
CID 551672
icosane-4,15-dione
CID 123287171
9-oxotetradecanal
CID 13272684

Frequently Asked Questions

What is the IUPAC name of formic acid;henicosane-7,12-dione?
The IUPAC name of formic acid;henicosane-7,12-dione (CID 175044766) is formic acid;henicosane-7,12-dione.
What is the SMILES notation for formic acid;henicosane-7,12-dione?
The canonical SMILES for formic acid;henicosane-7,12-dione is CCCCCCCCCC(=O)CCCCC(=O)CCCCCC.O=CO.
What is the InChIKey of formic acid;henicosane-7,12-dione?
The InChIKey is RCNDGXWWKVMZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2.CH2O2/c1-3-5-7-9-10-11-13-17-21(23)19-15-14-18-20(22)16-12-8-6-4-2;2-1-3/h3-19H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;henicosane-7,12-dione?
formic acid;henicosane-7,12-dione has a molecular weight of 370.57 g/mol, XLogP of 6.50, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;henicosane-7,12-dione is sourced from PubChem (CID 175044766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).