hexyl 2-methylidenebutanoate

C11H20O2 — CID 10355061

IUPAChexyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCCCCCC
InChIInChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h3-9H2,1-2H3
InChIKeyNSWXSZROIQNWCH-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.08
Rot. Bonds7

About hexyl 2-methylidenebutanoate

hexyl 2-methylidenebutanoate (PubChem CID 10355061) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is hexyl 2-methylidenebutanoate.

Molecular Properties

Compound Namehexyl 2-methylidenebutanoate
PubChem CID10355061
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namehexyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCCCCCC
InChIInChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h3-9H2,1-2H3
InChIKeyNSWXSZROIQNWCH-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.08
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 hexyl 2-methylidenebutanoate?
The IUPAC name of hexyl 2-methylidenebutanoate (CID 10355061) is hexyl 2-methylidenebutanoate.
What is the SMILES notation for hexyl 2-methylidenebutanoate?
The canonical SMILES for hexyl 2-methylidenebutanoate is C=C(CC)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-methylidenebutanoate?
The InChIKey is NSWXSZROIQNWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h3-9H2,1-2H3.
What are the key properties of hexyl 2-methylidenebutanoate?
hexyl 2-methylidenebutanoate has a molecular weight of 184.28 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-methylidenebutanoate is sourced from PubChem (CID 10355061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).