4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid

C17H30O4 — CID 118453604

IUPAC4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid
SMILESC=C(CC(C)(C)C)C(=O)O.C=C(CCCCCC)C(=O)O
InChIInChI=1S/C9H16O2.C8H14O2/c1-3-4-5-6-7-8(2)9(10)11;1-6(7(9)10)5-8(2,3)4/h2-7H2,1H3,(H,10,11);1,5H2,2-4H3,(H,9,10)
InChIKeyROZHAHIDZZJCAD-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.66
Rot. Bonds8

About 4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid

4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid (PubChem CID 118453604) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid
PubChem CID118453604
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid
SMILESC=C(CC(C)(C)C)C(=O)O.C=C(CCCCCC)C(=O)O
InChIInChI=1S/C9H16O2.C8H14O2/c1-3-4-5-6-7-8(2)9(10)11;1-6(7(9)10)5-8(2,3)4/h2-7H2,1H3,(H,10,11);1,5H2,2-4H3,(H,9,10)
InChIKeyROZHAHIDZZJCAD-UHFFFAOYSA-N
XLogP4.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneheptanoic acid
CID 87445521
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
magnesium;hydride;2-methylideneheptanoic acid
CID 174921756
2-methylidenehexanoic acid;zinc
CID 174824467
7-hexoxy-2-methylideneheptanoic acid
CID 141336232
ethane;2-methylidenehexanoic acid
CID 162072915
2,11-dimethylidenedodecanedioic acid
CID 20542368
8,9-dibromo-2-methylideneoctadecanoic acid
CID 22753991
(9R,10R)-9,10-dibromo-2-methylideneoctadecanoic acid
CID 129383070
8-ethyl-2-methylidenehenicosanoic acid
CID 23001942
9,10-dibromo-2-methylideneheptadecanoic acid
CID 22753976
7-(butylamino)-2-methylideneheptanoic acid
CID 88729465

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid?
The IUPAC name of 4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid (CID 118453604) is 4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid?
The canonical SMILES for 4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid is C=C(CC(C)(C)C)C(=O)O.C=C(CCCCCC)C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid?
The InChIKey is ROZHAHIDZZJCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C8H14O2/c1-3-4-5-6-7-8(2)9(10)11;1-6(7(9)10)5-8(2,3)4/h2-7H2,1H3,(H,10,11);1,5H2,2-4H3,(H,9,10).
What are the key properties of 4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid?
4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid has a molecular weight of 298.42 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid is sourced from PubChem (CID 118453604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).