4-methylpentyl 3-hydroxy-2-methylidenebutanoate

C11H20O3 — CID 91691688

IUPAC4-methylpentyl 3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCCCC(C)C)C(C)O
InChIInChI=1S/C11H20O3/c1-8(2)6-5-7-14-11(13)9(3)10(4)12/h8,10,12H,3,5-7H2,1-2,4H3
InChIKeyHLNKZECEKFRDQV-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.90
Rot. Bonds6

About 4-methylpentyl 3-hydroxy-2-methylidenebutanoate

4-methylpentyl 3-hydroxy-2-methylidenebutanoate (PubChem CID 91691688) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-methylpentyl 3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name4-methylpentyl 3-hydroxy-2-methylidenebutanoate
PubChem CID91691688
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name4-methylpentyl 3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCCCC(C)C)C(C)O
InChIInChI=1S/C11H20O3/c1-8(2)6-5-7-14-11(13)9(3)10(4)12/h8,10,12H,3,5-7H2,1-2,4H3
InChIKeyHLNKZECEKFRDQV-UHFFFAOYSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-methylpentyl 3-hydroxy-2-methylidenebutanoate?
The IUPAC name of 4-methylpentyl 3-hydroxy-2-methylidenebutanoate (CID 91691688) is 4-methylpentyl 3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for 4-methylpentyl 3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for 4-methylpentyl 3-hydroxy-2-methylidenebutanoate is C=C(C(=O)OCCCC(C)C)C(C)O.
What is the InChIKey of 4-methylpentyl 3-hydroxy-2-methylidenebutanoate?
The InChIKey is HLNKZECEKFRDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-8(2)6-5-7-14-11(13)9(3)10(4)12/h8,10,12H,3,5-7H2,1-2,4H3.
What are the key properties of 4-methylpentyl 3-hydroxy-2-methylidenebutanoate?
4-methylpentyl 3-hydroxy-2-methylidenebutanoate has a molecular weight of 200.28 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 91691688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).