2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid

C14H28O3 — CID 114994396

IUPAC2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid
SMILESCC(C)CCCOC(C)(CCC(C)C)C(=O)O
InChIInChI=1S/C14H28O3/c1-11(2)7-6-10-17-14(5,13(15)16)9-8-12(3)4/h11-12H,6-10H2,1-5H3,(H,15,16)
InChIKeyBYEZLPLIXNORCT-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.72
Rot. Bonds9

About 2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid

2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid (PubChem CID 114994396) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid.

Molecular Properties

Compound Name2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid
PubChem CID114994396
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid
SMILESCC(C)CCCOC(C)(CCC(C)C)C(=O)O
InChIInChI=1S/C14H28O3/c1-11(2)7-6-10-17-14(5,13(15)16)9-8-12(3)4/h11-12H,6-10H2,1-5H3,(H,15,16)
InChIKeyBYEZLPLIXNORCT-UHFFFAOYSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropoxy)-2,5-dimethylhexanoic acid
CID 114993503
2-ethoxy-2,5-dimethylhexanoic acid
CID 78969490
2-amino-2-methyl-4-(4-methylpentoxy)pentanoic acid
CID 64708384
2-cyclopropyl-2-(4-methylpentoxy)propanoic acid
CID 114988128
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
2-cyclopentyloxy-2,5-dimethylhexanoic acid
CID 114988575
2-hydroxy-2-(4-methylpentoxy)acetic acid
CID 91442812
2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid
CID 175054838
4-methylpentyl 3-amino-2,2,3-trimethylbutanoate
CID 65266065
4-hydroxy-2-methyl-2-octadecoxypentanoic acid
CID 88607524
21-methyl-4-(16-methylheptadecoxy)-5-(16-methylheptadecyl)-2-oxodocosane-2,3,4-tricarboxylic acid
CID 88541073
bis(4-methylpentyl) oxalate
CID 6420411

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid?
The IUPAC name of 2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid (CID 114994396) is 2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid.
What is the SMILES notation for 2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid?
The canonical SMILES for 2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid is CC(C)CCCOC(C)(CCC(C)C)C(=O)O.
What is the InChIKey of 2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid?
The InChIKey is BYEZLPLIXNORCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-11(2)7-6-10-17-14(5,13(15)16)9-8-12(3)4/h11-12H,6-10H2,1-5H3,(H,15,16).
What are the key properties of 2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid?
2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid has a molecular weight of 244.37 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid is sourced from PubChem (CID 114994396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).