[(3Z)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] carbamate;2-methylhex-2-ene

C16H27NO5 — CID 142318563

IUPAC[(3Z)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] carbamate;2-methylhex-2-ene
SMILESCC1(C)OC(=O)O/C1=C\CCOC(N)=O.CCCC=C(C)C
InChIInChI=1S/C9H13NO5.C7H14/c1-9(2)6(14-8(12)15-9)4-3-5-13-7(10)11;1-4-5-6-7(2)3/h4H,3,5H2,1-2H3,(H2,10,11);6H,4-5H2,1-3H3/b6-4-;
InChIKeyHFUFOIXSATXCAM-YHSAGPEESA-N
MW313.39 g/mol
LogP4.05
Rot. Bonds5

About [(3Z)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] carbamate;2-methylhex-2-ene

[(3Z)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] carbamate;2-methylhex-2-ene (PubChem CID 142318563) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is [(3Z)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] carbamate;2-methylhex-2-ene.

Molecular Properties

Compound Name[(3Z)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] carbamate;2-methylhex-2-ene
PubChem CID142318563
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name[(3Z)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] carbamate;2-methylhex-2-ene
SMILESCC1(C)OC(=O)O/C1=C\CCOC(N)=O.CCCC=C(C)C
InChIInChI=1S/C9H13NO5.C7H14/c1-9(2)6(14-8(12)15-9)4-3-5-13-7(10)11;1-4-5-6-7(2)3/h4H,3,5H2,1-2H3,(H2,10,11);6H,4-5H2,1-3H3/b6-4-;
InChIKeyHFUFOIXSATXCAM-YHSAGPEESA-N
XLogP4.05
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(3Z)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] carbamate;2-methylhex-2-ene?
The IUPAC name of [(3Z)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] carbamate;2-methylhex-2-ene (CID 142318563) is [(3Z)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] carbamate;2-methylhex-2-ene.
What is the SMILES notation for [(3Z)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] carbamate;2-methylhex-2-ene?
The canonical SMILES for [(3Z)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] carbamate;2-methylhex-2-ene is CC1(C)OC(=O)O/C1=C\CCOC(N)=O.CCCC=C(C)C.
What is the InChIKey of [(3Z)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] carbamate;2-methylhex-2-ene?
The InChIKey is HFUFOIXSATXCAM-YHSAGPEESA-N. The full InChI is InChI=1S/C9H13NO5.C7H14/c1-9(2)6(14-8(12)15-9)4-3-5-13-7(10)11;1-4-5-6-7(2)3/h4H,3,5H2,1-2H3,(H2,10,11);6H,4-5H2,1-3H3/b6-4-;.
What are the key properties of [(3Z)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] carbamate;2-methylhex-2-ene?
[(3Z)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] carbamate;2-methylhex-2-ene has a molecular weight of 313.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] carbamate;2-methylhex-2-ene is sourced from PubChem (CID 142318563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).