2-methylpropyl undec-1-en-3-yl carbonate

C16H30O3 — CID 88565354

IUPAC2-methylpropyl undec-1-en-3-yl carbonate
SMILESC=CC(CCCCCCCC)OC(=O)OCC(C)C
InChIInChI=1S/C16H30O3/c1-5-7-8-9-10-11-12-15(6-2)19-16(17)18-13-14(3)4/h6,14-15H,2,5,7-13H2,1,3-4H3
InChIKeySBMUJDXXYCYSQM-UHFFFAOYSA-N
MW270.41 g/mol
LogP5.10
Rot. Bonds11

About 2-methylpropyl undec-1-en-3-yl carbonate

2-methylpropyl undec-1-en-3-yl carbonate (PubChem CID 88565354) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 2-methylpropyl undec-1-en-3-yl carbonate.

Molecular Properties

Compound Name2-methylpropyl undec-1-en-3-yl carbonate
PubChem CID88565354
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name2-methylpropyl undec-1-en-3-yl carbonate
SMILESC=CC(CCCCCCCC)OC(=O)OCC(C)C
InChIInChI=1S/C16H30O3/c1-5-7-8-9-10-11-12-15(6-2)19-16(17)18-13-14(3)4/h6,14-15H,2,5,7-13H2,1,3-4H3
InChIKeySBMUJDXXYCYSQM-UHFFFAOYSA-N
XLogP5.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.41
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl undec-1-en-3-yl carbonate?
The IUPAC name of 2-methylpropyl undec-1-en-3-yl carbonate (CID 88565354) is 2-methylpropyl undec-1-en-3-yl carbonate.
What is the SMILES notation for 2-methylpropyl undec-1-en-3-yl carbonate?
The canonical SMILES for 2-methylpropyl undec-1-en-3-yl carbonate is C=CC(CCCCCCCC)OC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl undec-1-en-3-yl carbonate?
The InChIKey is SBMUJDXXYCYSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-5-7-8-9-10-11-12-15(6-2)19-16(17)18-13-14(3)4/h6,14-15H,2,5,7-13H2,1,3-4H3.
What are the key properties of 2-methylpropyl undec-1-en-3-yl carbonate?
2-methylpropyl undec-1-en-3-yl carbonate has a molecular weight of 270.41 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl undec-1-en-3-yl carbonate is sourced from PubChem (CID 88565354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).