bis(4-methylpent-1-enyl) carbonate

C13H22O3 — CID 174953657

IUPACbis(4-methylpent-1-enyl) carbonate
SMILESCC(C)CC=COC(=O)OC=CCC(C)C
InChIInChI=1S/C13H22O3/c1-11(2)7-5-9-15-13(14)16-10-6-8-12(3)4/h5-6,9-12H,7-8H2,1-4H3
InChIKeyJSKYSERUAZIMMK-UHFFFAOYSA-N
MW226.32 g/mol
LogP4.26
Rot. Bonds6

About bis(4-methylpent-1-enyl) carbonate

bis(4-methylpent-1-enyl) carbonate (PubChem CID 174953657) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is bis(4-methylpent-1-enyl) carbonate.

Molecular Properties

Compound Namebis(4-methylpent-1-enyl) carbonate
PubChem CID174953657
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namebis(4-methylpent-1-enyl) carbonate
SMILESCC(C)CC=COC(=O)OC=CCC(C)C
InChIInChI=1S/C13H22O3/c1-11(2)7-5-9-15-13(14)16-10-6-8-12(3)4/h5-6,9-12H,7-8H2,1-4H3
InChIKeyJSKYSERUAZIMMK-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-methylpent-1-enyl prop-2-enoate
CID 141310701
4-methylpent-1-enyl 2-cyclohexyl-2-oxoacetate
CID 140995903
(E)-6-methylhept-3-en-2-one
CID 5462986
[(2Z,4E)-7-methylocta-2,4-dienoyl] (2Z,4E)-7-methylocta-2,4-dienoate
CID 11185384
4,8-dimethylnon-5-en-2-one
CID 91493464
[(E)-6-methylhept-3-en-2-yl] acetate
CID 135085622
(E)-2-methoxy-7-methyloct-4-enoic acid
CID 14570358
(E)-4-methylpent-1-en-1-ol
CID 22598252
(Z)-4-methyl-1-prop-2-enoxypent-1-ene
CID 118124236
[(Z)-4-hydroxy-5-methylhex-1-enyl] 2,2-dimethylpropanoate
CID 11557563
[(1E,5E)-4,7-dimethylocta-1,5-dienyl] propanoate
CID 101283488
6-methylhept-3-enal
CID 91484741

Frequently Asked Questions

What is the IUPAC name of bis(4-methylpent-1-enyl) carbonate?
The IUPAC name of bis(4-methylpent-1-enyl) carbonate (CID 174953657) is bis(4-methylpent-1-enyl) carbonate.
What is the SMILES notation for bis(4-methylpent-1-enyl) carbonate?
The canonical SMILES for bis(4-methylpent-1-enyl) carbonate is CC(C)CC=COC(=O)OC=CCC(C)C.
What is the InChIKey of bis(4-methylpent-1-enyl) carbonate?
The InChIKey is JSKYSERUAZIMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-11(2)7-5-9-15-13(14)16-10-6-8-12(3)4/h5-6,9-12H,7-8H2,1-4H3.
What are the key properties of bis(4-methylpent-1-enyl) carbonate?
bis(4-methylpent-1-enyl) carbonate has a molecular weight of 226.32 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpent-1-enyl) carbonate is sourced from PubChem (CID 174953657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).