non-3-en-4-yl 3,3-dimethylbutanoate

C15H28O2 — CID 74013332

IUPACnon-3-en-4-yl 3,3-dimethylbutanoate
SMILESCCC=C(CCCCC)OC(=O)CC(C)(C)C
InChIInChI=1S/C15H28O2/c1-6-8-9-11-13(10-7-2)17-14(16)12-15(3,4)5/h10H,6-9,11-12H2,1-5H3
InChIKeyVXGUCUCZDHLFCQ-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.84
Rot. Bonds7

About non-3-en-4-yl 3,3-dimethylbutanoate

non-3-en-4-yl 3,3-dimethylbutanoate (PubChem CID 74013332) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is non-3-en-4-yl 3,3-dimethylbutanoate.

Molecular Properties

Compound Namenon-3-en-4-yl 3,3-dimethylbutanoate
PubChem CID74013332
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Namenon-3-en-4-yl 3,3-dimethylbutanoate
SMILESCCC=C(CCCCC)OC(=O)CC(C)(C)C
InChIInChI=1S/C15H28O2/c1-6-8-9-11-13(10-7-2)17-14(16)12-15(3,4)5/h10H,6-9,11-12H2,1-5H3
InChIKeyVXGUCUCZDHLFCQ-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of non-3-en-4-yl 3,3-dimethylbutanoate?
The IUPAC name of non-3-en-4-yl 3,3-dimethylbutanoate (CID 74013332) is non-3-en-4-yl 3,3-dimethylbutanoate.
What is the SMILES notation for non-3-en-4-yl 3,3-dimethylbutanoate?
The canonical SMILES for non-3-en-4-yl 3,3-dimethylbutanoate is CCC=C(CCCCC)OC(=O)CC(C)(C)C.
What is the InChIKey of non-3-en-4-yl 3,3-dimethylbutanoate?
The InChIKey is VXGUCUCZDHLFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-6-8-9-11-13(10-7-2)17-14(16)12-15(3,4)5/h10H,6-9,11-12H2,1-5H3.
What are the key properties of non-3-en-4-yl 3,3-dimethylbutanoate?
non-3-en-4-yl 3,3-dimethylbutanoate has a molecular weight of 240.39 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for non-3-en-4-yl 3,3-dimethylbutanoate is sourced from PubChem (CID 74013332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).