2-methylidenebutanoyl hexanoate

C11H18O3 — CID 170553274

IUPAC2-methylidenebutanoyl hexanoate
SMILESC=C(CC)C(=O)OC(=O)CCCCC
InChIInChI=1S/C11H18O3/c1-4-6-7-8-10(12)14-11(13)9(3)5-2/h3-8H2,1-2H3
InChIKeyPUAAZACYNZWIPN-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.60
Rot. Bonds6

About 2-methylidenebutanoyl hexanoate

2-methylidenebutanoyl hexanoate (PubChem CID 170553274) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-methylidenebutanoyl hexanoate.

Molecular Properties

Compound Name2-methylidenebutanoyl hexanoate
PubChem CID170553274
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-methylidenebutanoyl hexanoate
SMILESC=C(CC)C(=O)OC(=O)CCCCC
InChIInChI=1S/C11H18O3/c1-4-6-7-8-10(12)14-11(13)9(3)5-2/h3-8H2,1-2H3
InChIKeyPUAAZACYNZWIPN-UHFFFAOYSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butanoyl 2-methylidenebutanoate
CID 170553268
2-methylprop-2-enoyl decanoate;zinc
CID 174880295
2-methylprop-2-enoyl dodecanoate;zinc
CID 175007259
1-tetradecanoyloxyethenyl tetradecanoate
CID 141442366
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
pentadecanoyl hexadecanoate
CID 87499774
henicosanoyl docosanoate
CID 175302110
europium(3+);hexanoyl hexanoate;trichloride
CID 174528713
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
2-(oxiran-2-ylmethyl)prop-2-enoyl octanoate
CID 174681354

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanoyl hexanoate?
The IUPAC name of 2-methylidenebutanoyl hexanoate (CID 170553274) is 2-methylidenebutanoyl hexanoate.
What is the SMILES notation for 2-methylidenebutanoyl hexanoate?
The canonical SMILES for 2-methylidenebutanoyl hexanoate is C=C(CC)C(=O)OC(=O)CCCCC.
What is the InChIKey of 2-methylidenebutanoyl hexanoate?
The InChIKey is PUAAZACYNZWIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-6-7-8-10(12)14-11(13)9(3)5-2/h3-8H2,1-2H3.
What are the key properties of 2-methylidenebutanoyl hexanoate?
2-methylidenebutanoyl hexanoate has a molecular weight of 198.26 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanoyl hexanoate is sourced from PubChem (CID 170553274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).