disodium;3-oxohexadecanal;sulfite

C16H30Na2O5S — CID 174494045

IUPACdisodium;3-oxohexadecanal;sulfite
SMILESCCCCCCCCCCCCCC(=O)CC=O.O=S([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C16H30O2.2Na.H2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17;;;1-4(2)3/h15H,2-14H2,1H3;;;(H2,1,2,3)/q;2*+1;/p-2
InChIKeyUXVDASOGKZCQMV-UHFFFAOYSA-L
MW380.46 g/mol
LogP-2.15
Rot. Bonds14

About disodium;3-oxohexadecanal;sulfite

disodium;3-oxohexadecanal;sulfite (PubChem CID 174494045) has the molecular formula C16H30Na2O5S and a molecular weight of 380.46 g/mol. Its IUPAC name is disodium;3-oxohexadecanal;sulfite.

Molecular Properties

Compound Namedisodium;3-oxohexadecanal;sulfite
PubChem CID174494045
Molecular FormulaC16H30Na2O5S
Molecular Weight380.46 g/mol
Exact Mass380.16
IUPAC Namedisodium;3-oxohexadecanal;sulfite
SMILESCCCCCCCCCCCCCC(=O)CC=O.O=S([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C16H30O2.2Na.H2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17;;;1-4(2)3/h15H,2-14H2,1H3;;;(H2,1,2,3)/q;2*+1;/p-2
InChIKeyUXVDASOGKZCQMV-UHFFFAOYSA-L
XLogP-2.15
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 5-2.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-oxononadecanal
CID 87605711
3-oxononanal;2,2,2-trifluoroacetic acid
CID 175249299
formic acid;henicosane-7,12-dione
CID 175044766
3-oxononanethial
CID 150149545
9-oxotetradecanal
CID 13272684
nonadecan-7-one
CID 12913434
pentacosane-7,19-dione
CID 139254510
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

Frequently Asked Questions

What is the IUPAC name of disodium;3-oxohexadecanal;sulfite?
The IUPAC name of disodium;3-oxohexadecanal;sulfite (CID 174494045) is disodium;3-oxohexadecanal;sulfite.
What is the SMILES notation for disodium;3-oxohexadecanal;sulfite?
The canonical SMILES for disodium;3-oxohexadecanal;sulfite is CCCCCCCCCCCCCC(=O)CC=O.O=S([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-oxohexadecanal;sulfite?
The InChIKey is UXVDASOGKZCQMV-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H30O2.2Na.H2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17;;;1-4(2)3/h15H,2-14H2,1H3;;;(H2,1,2,3)/q;2*+1;/p-2.
What are the key properties of disodium;3-oxohexadecanal;sulfite?
disodium;3-oxohexadecanal;sulfite has a molecular weight of 380.46 g/mol, XLogP of -2.15, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-oxohexadecanal;sulfite is sourced from PubChem (CID 174494045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).