bis(1-oxohexadecan-4-yl) carbonate

C33H62O5 — CID 118168838

IUPACbis(1-oxohexadecan-4-yl) carbonate
SMILESCCCCCCCCCCCCC(CCC=O)OC(=O)OC(CCC=O)CCCCCCCCCCCC
InChIInChI=1S/C33H62O5/c1-3-5-7-9-11-13-15-17-19-21-25-31(27-23-29-34)37-33(36)38-32(28-24-30-35)26-22-20-18-16-14-12-10-8-6-4-2/h29-32H,3-28H2,1-2H3
InChIKeyAVKOYTIMLDRTCU-UHFFFAOYSA-N
MW538.85 g/mol
LogP10.46
Rot. Bonds30

About bis(1-oxohexadecan-4-yl) carbonate

bis(1-oxohexadecan-4-yl) carbonate (PubChem CID 118168838) has the molecular formula C33H62O5 and a molecular weight of 538.85 g/mol. Its IUPAC name is bis(1-oxohexadecan-4-yl) carbonate.

Molecular Properties

Compound Namebis(1-oxohexadecan-4-yl) carbonate
PubChem CID118168838
Molecular FormulaC33H62O5
Molecular Weight538.85 g/mol
Exact Mass538.46
IUPAC Namebis(1-oxohexadecan-4-yl) carbonate
SMILESCCCCCCCCCCCCC(CCC=O)OC(=O)OC(CCC=O)CCCCCCCCCCCC
InChIInChI=1S/C33H62O5/c1-3-5-7-9-11-13-15-17-19-21-25-31(27-23-29-34)37-33(36)38-32(28-24-30-35)26-22-20-18-16-14-12-10-8-6-4-2/h29-32H,3-28H2,1-2H3
InChIKeyAVKOYTIMLDRTCU-UHFFFAOYSA-N
XLogP10.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.85
LogP ≤ 510.46
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'}

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Related Compounds

bis(1-hydroxydecan-4-yl) carbonate
CID 170358619
heptadecan-9-yl 2-(5-oxopentoxy)acetate
CID 168966474
tert-butyl nonadecan-10-yl carbonate
CID 176728212
tricosan-7-yl hydrogen carbonate
CID 87300503
heptadecan-9-yl hydrogen carbonate
CID 18183422
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptacosan-14-yl hydrogen carbonate
CID 87148310
icosan-10-yl hydrogen carbonate
CID 151448549
icos-13-en-10-yl acetate
CID 175361590
[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
octan-3-yl 18-oxooctadecanoate
CID 54280507
didodecan-5-yl (E)-but-2-enedioate
CID 87334763

Frequently Asked Questions

What is the IUPAC name of bis(1-oxohexadecan-4-yl) carbonate?
The IUPAC name of bis(1-oxohexadecan-4-yl) carbonate (CID 118168838) is bis(1-oxohexadecan-4-yl) carbonate.
What is the SMILES notation for bis(1-oxohexadecan-4-yl) carbonate?
The canonical SMILES for bis(1-oxohexadecan-4-yl) carbonate is CCCCCCCCCCCCC(CCC=O)OC(=O)OC(CCC=O)CCCCCCCCCCCC.
What is the InChIKey of bis(1-oxohexadecan-4-yl) carbonate?
The InChIKey is AVKOYTIMLDRTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62O5/c1-3-5-7-9-11-13-15-17-19-21-25-31(27-23-29-34)37-33(36)38-32(28-24-30-35)26-22-20-18-16-14-12-10-8-6-4-2/h29-32H,3-28H2,1-2H3.
What are the key properties of bis(1-oxohexadecan-4-yl) carbonate?
bis(1-oxohexadecan-4-yl) carbonate has a molecular weight of 538.85 g/mol, XLogP of 10.46, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-oxohexadecan-4-yl) carbonate is sourced from PubChem (CID 118168838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).