butan-2-yl 2-methylidenenonanoate

C14H26O2 — CID 87445243

IUPACbutan-2-yl 2-methylidenenonanoate
SMILESC=C(CCCCCCC)C(=O)OC(C)CC
InChIInChI=1S/C14H26O2/c1-5-7-8-9-10-11-12(3)14(15)16-13(4)6-2/h13H,3,5-11H2,1-2,4H3
InChIKeyVLUNBRLYZCDJOD-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.24
Rot. Bonds9

About butan-2-yl 2-methylidenenonanoate

butan-2-yl 2-methylidenenonanoate (PubChem CID 87445243) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is butan-2-yl 2-methylidenenonanoate.

Molecular Properties

Compound Namebutan-2-yl 2-methylidenenonanoate
PubChem CID87445243
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Namebutan-2-yl 2-methylidenenonanoate
SMILESC=C(CCCCCCC)C(=O)OC(C)CC
InChIInChI=1S/C14H26O2/c1-5-7-8-9-10-11-12(3)14(15)16-13(4)6-2/h13H,3,5-11H2,1-2,4H3
InChIKeyVLUNBRLYZCDJOD-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.24
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 butan-2-yl 2-methylidenenonanoate?
The IUPAC name of butan-2-yl 2-methylidenenonanoate (CID 87445243) is butan-2-yl 2-methylidenenonanoate.
What is the SMILES notation for butan-2-yl 2-methylidenenonanoate?
The canonical SMILES for butan-2-yl 2-methylidenenonanoate is C=C(CCCCCCC)C(=O)OC(C)CC.
What is the InChIKey of butan-2-yl 2-methylidenenonanoate?
The InChIKey is VLUNBRLYZCDJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-7-8-9-10-11-12(3)14(15)16-13(4)6-2/h13H,3,5-11H2,1-2,4H3.
What are the key properties of butan-2-yl 2-methylidenenonanoate?
butan-2-yl 2-methylidenenonanoate has a molecular weight of 226.36 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-methylidenenonanoate is sourced from PubChem (CID 87445243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).