2-(3-methylbut-3-enoxy)hexanoic acid

C11H20O3 — CID 114469942

IUPAC2-(3-methylbut-3-enoxy)hexanoic acid
SMILESC=C(C)CCOC(CCCC)C(=O)O
InChIInChI=1S/C11H20O3/c1-4-5-6-10(11(12)13)14-8-7-9(2)3/h10H,2,4-8H2,1,3H3,(H,12,13)
InChIKeyCCERDWMGBBXPQA-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.61
Rot. Bonds8

About 2-(3-methylbut-3-enoxy)hexanoic acid

2-(3-methylbut-3-enoxy)hexanoic acid (PubChem CID 114469942) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-(3-methylbut-3-enoxy)hexanoic acid.

Molecular Properties

Compound Name2-(3-methylbut-3-enoxy)hexanoic acid
PubChem CID114469942
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name2-(3-methylbut-3-enoxy)hexanoic acid
SMILESC=C(C)CCOC(CCCC)C(=O)O
InChIInChI=1S/C11H20O3/c1-4-5-6-10(11(12)13)14-8-7-9(2)3/h10H,2,4-8H2,1,3H3,(H,12,13)
InChIKeyCCERDWMGBBXPQA-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-decoxydecanoic acid
CID 152638766
2-(3-nonoxypropoxy)hexanoic acid
CID 175887191
2-[2-[2-[1-(1-carboxypentoxy)hexan-2-yloxy]ethoxy]hexoxy]hexanoic acid
CID 10413292
(2S)-2-methoxyhexanoic acid
CID 129373931
2-ethoxyicosanoic acid
CID 86106777
2-(3-pyridin-4-ylpropoxy)hexanoic acid
CID 113373469
2-(2-methylpentoxy)hexanoic acid
CID 103282733
12-hydroxy-2-(2-hydroxyethoxy)octadecanoic acid
CID 175760770
2-butoxy-5-methoxyhexanoic acid
CID 152560243
(2-methylprop-2-enoylamino) 2-butoxyhexanoate
CID 57045226
2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid
CID 10010065
(2S)-2-acetyloxydodecanoic acid
CID 90302969

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-3-enoxy)hexanoic acid?
The IUPAC name of 2-(3-methylbut-3-enoxy)hexanoic acid (CID 114469942) is 2-(3-methylbut-3-enoxy)hexanoic acid.
What is the SMILES notation for 2-(3-methylbut-3-enoxy)hexanoic acid?
The canonical SMILES for 2-(3-methylbut-3-enoxy)hexanoic acid is C=C(C)CCOC(CCCC)C(=O)O.
What is the InChIKey of 2-(3-methylbut-3-enoxy)hexanoic acid?
The InChIKey is CCERDWMGBBXPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-5-6-10(11(12)13)14-8-7-9(2)3/h10H,2,4-8H2,1,3H3,(H,12,13).
What are the key properties of 2-(3-methylbut-3-enoxy)hexanoic acid?
2-(3-methylbut-3-enoxy)hexanoic acid has a molecular weight of 200.28 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-3-enoxy)hexanoic acid is sourced from PubChem (CID 114469942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).