methyl 3-(1-hydroxyethyl)-5-methyl-4-methylidenehexanoate

C11H20O3 — CID 58226594

IUPACmethyl 3-(1-hydroxyethyl)-5-methyl-4-methylidenehexanoate
SMILESC=C(C(C)C)C(CC(=O)OC)C(C)O
InChIInChI=1S/C11H20O3/c1-7(2)8(3)10(9(4)12)6-11(13)14-5/h7,9-10,12H,3,6H2,1-2,4-5H3
InChIKeyHXAXBRDMZCLVKE-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.76
Rot. Bonds5

About methyl 3-(1-hydroxyethyl)-5-methyl-4-methylidenehexanoate

methyl 3-(1-hydroxyethyl)-5-methyl-4-methylidenehexanoate (PubChem CID 58226594) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 3-(1-hydroxyethyl)-5-methyl-4-methylidenehexanoate.

Molecular Properties

Compound Namemethyl 3-(1-hydroxyethyl)-5-methyl-4-methylidenehexanoate
PubChem CID58226594
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethyl 3-(1-hydroxyethyl)-5-methyl-4-methylidenehexanoate
SMILESC=C(C(C)C)C(CC(=O)OC)C(C)O
InChIInChI=1S/C11H20O3/c1-7(2)8(3)10(9(4)12)6-11(13)14-5/h7,9-10,12H,3,6H2,1-2,4-5H3
InChIKeyHXAXBRDMZCLVKE-UHFFFAOYSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-5-methyl-4-oxo-3-propan-2-ylhexanoate
CID 59615802
N,N-dimethylmethanamine;methyl 3-hydroxybutanoate
CID 174690053
methyl 3-benzyl-5-methyl-4-methylidenehexanoate
CID 157247703
trimethyl 1-hydroxypropane-1,2,3-tricarboxylate
CID 523522
2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid
CID 123559555
dimethyl 2-(2-methylpropanoyl)butanedioate
CID 45382056
methyl 3,4-dimethylpentanoate
CID 554058
2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate
CID 58177628
methyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate
CID 102357296
(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid
CID 158850250
methyl 3-methylbutanoate;2-methylprop-2-enoic acid
CID 174979743
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-hydroxyethyl)-5-methyl-4-methylidenehexanoate?
The IUPAC name of methyl 3-(1-hydroxyethyl)-5-methyl-4-methylidenehexanoate (CID 58226594) is methyl 3-(1-hydroxyethyl)-5-methyl-4-methylidenehexanoate.
What is the SMILES notation for methyl 3-(1-hydroxyethyl)-5-methyl-4-methylidenehexanoate?
The canonical SMILES for methyl 3-(1-hydroxyethyl)-5-methyl-4-methylidenehexanoate is C=C(C(C)C)C(CC(=O)OC)C(C)O.
What is the InChIKey of methyl 3-(1-hydroxyethyl)-5-methyl-4-methylidenehexanoate?
The InChIKey is HXAXBRDMZCLVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-7(2)8(3)10(9(4)12)6-11(13)14-5/h7,9-10,12H,3,6H2,1-2,4-5H3.
What are the key properties of methyl 3-(1-hydroxyethyl)-5-methyl-4-methylidenehexanoate?
methyl 3-(1-hydroxyethyl)-5-methyl-4-methylidenehexanoate has a molecular weight of 200.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-hydroxyethyl)-5-methyl-4-methylidenehexanoate is sourced from PubChem (CID 58226594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).