4-hexoxy-3-methylbut-2-enoic acid

C11H20O3 — CID 77005513

IUPAC4-hexoxy-3-methylbut-2-enoic acid
SMILESCCCCCCOCC(C)=CC(=O)O
InChIInChI=1S/C11H20O3/c1-3-4-5-6-7-14-9-10(2)8-11(12)13/h8H,3-7,9H2,1-2H3,(H,12,13)
InChIKeyMMIIIPCXISULOY-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.61
Rot. Bonds8

About 4-hexoxy-3-methylbut-2-enoic acid

4-hexoxy-3-methylbut-2-enoic acid (PubChem CID 77005513) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-hexoxy-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-hexoxy-3-methylbut-2-enoic acid
PubChem CID77005513
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name4-hexoxy-3-methylbut-2-enoic acid
SMILESCCCCCCOCC(C)=CC(=O)O
InChIInChI=1S/C11H20O3/c1-3-4-5-6-7-14-9-10(2)8-11(12)13/h8H,3-7,9H2,1-2H3,(H,12,13)
InChIKeyMMIIIPCXISULOY-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-hexadecoxypropan-2-one
CID 15701879
2-pentadecoxyacetic acid
CID 19866534
2-nonadecoxyacetic acid
CID 91373626
2-octadecoxyacetic acid
CID 4147678
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716129
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101104501
2-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 58975663
sodium;2-dodecoxyacetic acid;hydride
CID 173155180
sodium;2-decoxyacetic acid;hydride
CID 173154900
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716151
sodium;acetic acid;hydride;1-tridecoxytridecane
CID 173362445
2-tridecoxyacetamide
CID 54483018

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-3-methylbut-2-enoic acid?
The IUPAC name of 4-hexoxy-3-methylbut-2-enoic acid (CID 77005513) is 4-hexoxy-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-hexoxy-3-methylbut-2-enoic acid?
The canonical SMILES for 4-hexoxy-3-methylbut-2-enoic acid is CCCCCCOCC(C)=CC(=O)O.
What is the InChIKey of 4-hexoxy-3-methylbut-2-enoic acid?
The InChIKey is MMIIIPCXISULOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-4-5-6-7-14-9-10(2)8-11(12)13/h8H,3-7,9H2,1-2H3,(H,12,13).
What are the key properties of 4-hexoxy-3-methylbut-2-enoic acid?
4-hexoxy-3-methylbut-2-enoic 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 4-hexoxy-3-methylbut-2-enoic acid is sourced from PubChem (CID 77005513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).