dodecyl 3-methylbutan-2-yl carbonate

C18H36O3 — CID 58052212

IUPACdodecyl 3-methylbutan-2-yl carbonate
SMILESCCCCCCCCCCCCOC(=O)OC(C)C(C)C
InChIInChI=1S/C18H36O3/c1-5-6-7-8-9-10-11-12-13-14-15-20-18(19)21-17(4)16(2)3/h16-17H,5-15H2,1-4H3
InChIKeySUTSXWCEMGLJOV-UHFFFAOYSA-N
MW300.48 g/mol
LogP6.11
Rot. Bonds13

About dodecyl 3-methylbutan-2-yl carbonate

dodecyl 3-methylbutan-2-yl carbonate (PubChem CID 58052212) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is dodecyl 3-methylbutan-2-yl carbonate.

Molecular Properties

Compound Namedodecyl 3-methylbutan-2-yl carbonate
PubChem CID58052212
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Namedodecyl 3-methylbutan-2-yl carbonate
SMILESCCCCCCCCCCCCOC(=O)OC(C)C(C)C
InChIInChI=1S/C18H36O3/c1-5-6-7-8-9-10-11-12-13-14-15-20-18(19)21-17(4)16(2)3/h16-17H,5-15H2,1-4H3
InChIKeySUTSXWCEMGLJOV-UHFFFAOYSA-N
XLogP6.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.48
LogP ≤ 56.11
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

(1-iodo-2-methylpropyl) tridecyl carbonate
CID 172567594
butan-2-yl nonyl carbonate
CID 135224877
4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate
CID 91701849
4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate
CID 91695780
1-O-dodecyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91728786
1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91729437
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
[(2R)-butan-2-yl] pentyl carbonate
CID 87213019
4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate
CID 91701863

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-methylbutan-2-yl carbonate?
The IUPAC name of dodecyl 3-methylbutan-2-yl carbonate (CID 58052212) is dodecyl 3-methylbutan-2-yl carbonate.
What is the SMILES notation for dodecyl 3-methylbutan-2-yl carbonate?
The canonical SMILES for dodecyl 3-methylbutan-2-yl carbonate is CCCCCCCCCCCCOC(=O)OC(C)C(C)C.
What is the InChIKey of dodecyl 3-methylbutan-2-yl carbonate?
The InChIKey is SUTSXWCEMGLJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-5-6-7-8-9-10-11-12-13-14-15-20-18(19)21-17(4)16(2)3/h16-17H,5-15H2,1-4H3.
What are the key properties of dodecyl 3-methylbutan-2-yl carbonate?
dodecyl 3-methylbutan-2-yl carbonate has a molecular weight of 300.48 g/mol, XLogP of 6.11, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-methylbutan-2-yl carbonate is sourced from PubChem (CID 58052212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).