4,4-diethyl-2-methylidenehexanoic acid

C11H20O2 — CID 87644977

IUPAC4,4-diethyl-2-methylidenehexanoic acid
SMILESC=C(CC(CC)(CC)CC)C(=O)O
InChIInChI=1S/C11H20O2/c1-5-11(6-2,7-3)8-9(4)10(12)13/h4-8H2,1-3H3,(H,12,13)
InChIKeySCNYDCUZJLICKL-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.23
Rot. Bonds6

About 4,4-diethyl-2-methylidenehexanoic acid

4,4-diethyl-2-methylidenehexanoic acid (PubChem CID 87644977) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 4,4-diethyl-2-methylidenehexanoic acid.

Molecular Properties

Compound Name4,4-diethyl-2-methylidenehexanoic acid
PubChem CID87644977
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name4,4-diethyl-2-methylidenehexanoic acid
SMILESC=C(CC(CC)(CC)CC)C(=O)O
InChIInChI=1S/C11H20O2/c1-5-11(6-2,7-3)8-9(4)10(12)13/h4-8H2,1-3H3,(H,12,13)
InChIKeySCNYDCUZJLICKL-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid)
CID 173221405
ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 158139440
potassium;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hydride;tris(2-methylprop-2-enoic acid)
CID 173388304
carbonic acid;2-methylidenebutanoic acid;hydrofluoride
CID 87502083
lithium;hydride;2-methylidenebutanoic acid
CID 174729708
4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneheptanoic acid
CID 87445521
5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid
CID 58823536
phosphorous acid;4,4,4-trifluoro-2-methylidenebutanoic acid
CID 157210793
4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid
CID 118453604
2-methylidenepentanoic acid;hydrate
CID 88770361
(2H)chlorane;2-methylidenebutanoic acid
CID 159149807
propane;2-(sulfanylmethyl)prop-2-enoic acid
CID 88805999

Frequently Asked Questions

What is the IUPAC name of 4,4-diethyl-2-methylidenehexanoic acid?
The IUPAC name of 4,4-diethyl-2-methylidenehexanoic acid (CID 87644977) is 4,4-diethyl-2-methylidenehexanoic acid.
What is the SMILES notation for 4,4-diethyl-2-methylidenehexanoic acid?
The canonical SMILES for 4,4-diethyl-2-methylidenehexanoic acid is C=C(CC(CC)(CC)CC)C(=O)O.
What is the InChIKey of 4,4-diethyl-2-methylidenehexanoic acid?
The InChIKey is SCNYDCUZJLICKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-11(6-2,7-3)8-9(4)10(12)13/h4-8H2,1-3H3,(H,12,13).
What are the key properties of 4,4-diethyl-2-methylidenehexanoic acid?
4,4-diethyl-2-methylidenehexanoic acid has a molecular weight of 184.28 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-2-methylidenehexanoic acid is sourced from PubChem (CID 87644977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).