hexyl undecyl carbonate

C18H36O3 — CID 87299622

IUPAChexyl undecyl carbonate
SMILESCCCCCCCCCCCOC(=O)OCCCCCC
InChIInChI=1S/C18H36O3/c1-3-5-7-9-10-11-12-13-15-17-21-18(19)20-16-14-8-6-4-2/h3-17H2,1-2H3
InChIKeyMHEDTFAJTDSAGE-UHFFFAOYSA-N
MW300.48 g/mol
LogP6.25
Rot. Bonds15

About hexyl undecyl carbonate

hexyl undecyl carbonate (PubChem CID 87299622) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is hexyl undecyl carbonate.

Molecular Properties

Compound Namehexyl undecyl carbonate
PubChem CID87299622
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Namehexyl undecyl carbonate
SMILESCCCCCCCCCCCOC(=O)OCCCCCC
InChIInChI=1S/C18H36O3/c1-3-5-7-9-10-11-12-13-15-17-21-18(19)20-16-14-8-6-4-2/h3-17H2,1-2H3
InChIKeyMHEDTFAJTDSAGE-UHFFFAOYSA-N
XLogP6.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.48
LogP ≤ 56.25
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
hexadecyl hexyl carbonate
CID 87300395
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 hexyl undecyl carbonate?
The IUPAC name of hexyl undecyl carbonate (CID 87299622) is hexyl undecyl carbonate.
What is the SMILES notation for hexyl undecyl carbonate?
The canonical SMILES for hexyl undecyl carbonate is CCCCCCCCCCCOC(=O)OCCCCCC.
What is the InChIKey of hexyl undecyl carbonate?
The InChIKey is MHEDTFAJTDSAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-3-5-7-9-10-11-12-13-15-17-21-18(19)20-16-14-8-6-4-2/h3-17H2,1-2H3.
What are the key properties of hexyl undecyl carbonate?
hexyl undecyl carbonate has a molecular weight of 300.48 g/mol, XLogP of 6.25, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl undecyl carbonate is sourced from PubChem (CID 87299622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).