3-methylnonan-3-yl 2-methylbut-2-enoate

C15H28O2 — CID 154356304

IUPAC3-methylnonan-3-yl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C)(CC)CCCCCC
InChIInChI=1S/C15H28O2/c1-6-9-10-11-12-15(5,8-3)17-14(16)13(4)7-2/h7H,6,8-12H2,1-5H3
InChIKeyDHUXLKLZNWINQG-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.63
Rot. Bonds8

About 3-methylnonan-3-yl 2-methylbut-2-enoate

3-methylnonan-3-yl 2-methylbut-2-enoate (PubChem CID 154356304) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 3-methylnonan-3-yl 2-methylbut-2-enoate.

Molecular Properties

Compound Name3-methylnonan-3-yl 2-methylbut-2-enoate
PubChem CID154356304
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name3-methylnonan-3-yl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C)(CC)CCCCCC
InChIInChI=1S/C15H28O2/c1-6-9-10-11-12-15(5,8-3)17-14(16)13(4)7-2/h7H,6,8-12H2,1-5H3
InChIKeyDHUXLKLZNWINQG-UHFFFAOYSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylnonan-3-yl 2-methylbut-2-enoate?
The IUPAC name of 3-methylnonan-3-yl 2-methylbut-2-enoate (CID 154356304) is 3-methylnonan-3-yl 2-methylbut-2-enoate.
What is the SMILES notation for 3-methylnonan-3-yl 2-methylbut-2-enoate?
The canonical SMILES for 3-methylnonan-3-yl 2-methylbut-2-enoate is CC=C(C)C(=O)OC(C)(CC)CCCCCC.
What is the InChIKey of 3-methylnonan-3-yl 2-methylbut-2-enoate?
The InChIKey is DHUXLKLZNWINQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-6-9-10-11-12-15(5,8-3)17-14(16)13(4)7-2/h7H,6,8-12H2,1-5H3.
What are the key properties of 3-methylnonan-3-yl 2-methylbut-2-enoate?
3-methylnonan-3-yl 2-methylbut-2-enoate has a molecular weight of 240.39 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylnonan-3-yl 2-methylbut-2-enoate is sourced from PubChem (CID 154356304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).