3-methylhexan-2-yl 2-methylidenebutanoate;5-methyl-2-methylideneoctanoic acid

C22H40O4 — CID 175512172

IUPAC3-methylhexan-2-yl 2-methylidenebutanoate;5-methyl-2-methylideneoctanoic acid
SMILESC=C(CC)C(=O)OC(C)C(C)CCC.C=C(CCC(C)CCC)C(=O)O
InChIInChI=1S/C12H22O2.C10H18O2/c1-6-8-10(4)11(5)14-12(13)9(3)7-2;1-4-5-8(2)6-7-9(3)10(11)12/h10-11H,3,6-8H2,1-2,4-5H3;8H,3-7H2,1-2H3,(H,11,12)
InChIKeyRFPSAYRNUAPQTJ-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.16
Rot. Bonds12

About 3-methylhexan-2-yl 2-methylidenebutanoate;5-methyl-2-methylideneoctanoic acid

3-methylhexan-2-yl 2-methylidenebutanoate;5-methyl-2-methylideneoctanoic acid (PubChem CID 175512172) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 3-methylhexan-2-yl 2-methylidenebutanoate;5-methyl-2-methylideneoctanoic acid.

Molecular Properties

Compound Name3-methylhexan-2-yl 2-methylidenebutanoate;5-methyl-2-methylideneoctanoic acid
PubChem CID175512172
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name3-methylhexan-2-yl 2-methylidenebutanoate;5-methyl-2-methylideneoctanoic acid
SMILESC=C(CC)C(=O)OC(C)C(C)CCC.C=C(CCC(C)CCC)C(=O)O
InChIInChI=1S/C12H22O2.C10H18O2/c1-6-8-10(4)11(5)14-12(13)9(3)7-2;1-4-5-8(2)6-7-9(3)10(11)12/h10-11H,3,6-8H2,1-2,4-5H3;8H,3-7H2,1-2H3,(H,11,12)
InChIKeyRFPSAYRNUAPQTJ-UHFFFAOYSA-N
XLogP6.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-methylhexan-2-yl 2-methylidenebutanoate;5-methyl-2-methylideneoctanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methyl-2-methylidenenonanoic acid
CID 54193613
4-methylheptan-3-yl 2-methylidenebutanoate
CID 156770822
(6R)-6-methylnonan-3-one
CID 11805013
5,6-dimethyl-2-methylideneheptanoic acid
CID 87749992
3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate
CID 156770840
6-hydroxy-5-methyl-2-methylideneoctanoic acid
CID 57135378
2-methylidenebutanoic acid;2-methylidenehexanoic acid
CID 87730844
3-methylhexan-2-yl 2-methylbutanoate
CID 129131551
6-methyl-2-methylideneoctanoic acid
CID 54361308
5,5-difluoro-2-methylidenepentanoic acid
CID 23143942
4,8-dimethylundecanoic acid
CID 25230729
2-methylidenepentanoic acid;hydrate
CID 88770361

Frequently Asked Questions

What is the IUPAC name of 3-methylhexan-2-yl 2-methylidenebutanoate;5-methyl-2-methylideneoctanoic acid?
The IUPAC name of 3-methylhexan-2-yl 2-methylidenebutanoate;5-methyl-2-methylideneoctanoic acid (CID 175512172) is 3-methylhexan-2-yl 2-methylidenebutanoate;5-methyl-2-methylideneoctanoic acid.
What is the SMILES notation for 3-methylhexan-2-yl 2-methylidenebutanoate;5-methyl-2-methylideneoctanoic acid?
The canonical SMILES for 3-methylhexan-2-yl 2-methylidenebutanoate;5-methyl-2-methylideneoctanoic acid is C=C(CC)C(=O)OC(C)C(C)CCC.C=C(CCC(C)CCC)C(=O)O.
What is the InChIKey of 3-methylhexan-2-yl 2-methylidenebutanoate;5-methyl-2-methylideneoctanoic acid?
The InChIKey is RFPSAYRNUAPQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C10H18O2/c1-6-8-10(4)11(5)14-12(13)9(3)7-2;1-4-5-8(2)6-7-9(3)10(11)12/h10-11H,3,6-8H2,1-2,4-5H3;8H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 3-methylhexan-2-yl 2-methylidenebutanoate;5-methyl-2-methylideneoctanoic acid?
3-methylhexan-2-yl 2-methylidenebutanoate;5-methyl-2-methylideneoctanoic acid has a molecular weight of 368.56 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexan-2-yl 2-methylidenebutanoate;5-methyl-2-methylideneoctanoic acid is sourced from PubChem (CID 175512172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).