hexadecyl hexyl carbonate

C23H46O3 — CID 87300395

IUPAChexadecyl hexyl carbonate
SMILESCCCCCCCCCCCCCCCCOC(=O)OCCCCCC
InChIInChI=1S/C23H46O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-26-23(24)25-21-19-8-6-4-2/h3-22H2,1-2H3
InChIKeyIFXFIRHTDHTKQA-UHFFFAOYSA-N
MW370.62 g/mol
LogP8.20
Rot. Bonds20

About hexadecyl hexyl carbonate

hexadecyl hexyl carbonate (PubChem CID 87300395) has the molecular formula C23H46O3 and a molecular weight of 370.62 g/mol. Its IUPAC name is hexadecyl hexyl carbonate.

Molecular Properties

Compound Namehexadecyl hexyl carbonate
PubChem CID87300395
Molecular FormulaC23H46O3
Molecular Weight370.62 g/mol
Exact Mass370.34
IUPAC Namehexadecyl hexyl carbonate
SMILESCCCCCCCCCCCCCCCCOC(=O)OCCCCCC
InChIInChI=1S/C23H46O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-26-23(24)25-21-19-8-6-4-2/h3-22H2,1-2H3
InChIKeyIFXFIRHTDHTKQA-UHFFFAOYSA-N
XLogP8.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
azane;dioctyl carbonate
CID 174626203
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl pentyl carbonate
CID 545576
ethyl heptadecyl carbonate
CID 6421524
ethyl tetradecyl carbonate
CID 6421505
2-hydroxyethyl nonyl carbonate
CID 87512716
hexyl 2-hydroxyethyl carbonate
CID 57493507
hexoxycarbonyl hexyl carbonate
CID 18974231
2-iodoethyl octyl carbonate
CID 15009140

Frequently Asked Questions

What is the IUPAC name of hexadecyl hexyl carbonate?
The IUPAC name of hexadecyl hexyl carbonate (CID 87300395) is hexadecyl hexyl carbonate.
What is the SMILES notation for hexadecyl hexyl carbonate?
The canonical SMILES for hexadecyl hexyl carbonate is CCCCCCCCCCCCCCCCOC(=O)OCCCCCC.
What is the InChIKey of hexadecyl hexyl carbonate?
The InChIKey is IFXFIRHTDHTKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-26-23(24)25-21-19-8-6-4-2/h3-22H2,1-2H3.
What are the key properties of hexadecyl hexyl carbonate?
hexadecyl hexyl carbonate has a molecular weight of 370.62 g/mol, XLogP of 8.20, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl hexyl carbonate is sourced from PubChem (CID 87300395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).