3-butoxy-3-ethyl-2-methylidenepentanoic acid

C12H22O3 — CID 87115747

IUPAC3-butoxy-3-ethyl-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(CC)(CC)OCCCC
InChIInChI=1S/C12H22O3/c1-5-8-9-15-12(6-2,7-3)10(4)11(13)14/h4-9H2,1-3H3,(H,13,14)
InChIKeySVNARVQETBFRAC-UHFFFAOYSA-N
MW214.30 g/mol
LogP3.00
Rot. Bonds8

About 3-butoxy-3-ethyl-2-methylidenepentanoic acid

3-butoxy-3-ethyl-2-methylidenepentanoic acid (PubChem CID 87115747) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-butoxy-3-ethyl-2-methylidenepentanoic acid.

Molecular Properties

Compound Name3-butoxy-3-ethyl-2-methylidenepentanoic acid
PubChem CID87115747
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-butoxy-3-ethyl-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(CC)(CC)OCCCC
InChIInChI=1S/C12H22O3/c1-5-8-9-15-12(6-2,7-3)10(4)11(13)14/h4-9H2,1-3H3,(H,13,14)
InChIKeySVNARVQETBFRAC-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.00
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

2-decoxy-2-ethylbutanoic acid
CID 138578040
2-butoxy-2-ethyloctadecanoic acid
CID 87089567
2-butoxy-2-propylpentanoic acid
CID 114989192
(2R)-2-butoxy-3-methylidene-2-(2-methylpropyl)butanedioic acid
CID 20655022
butyl prop-2-enoate;3,3-dimethyl-2-methylidenebutanoic acid
CID 158538861
3,3-diethoxy-2-methylidenepentanoic acid
CID 87403796
tetrakis(2,4-dibutoxy-4-ethyl-3-oxohexanoate);hafnium(4+)
CID 172997638
5,5,5-tributoxy-2,4-dioxopentanoic acid
CID 141086850
2-(butoxymethyl)prop-2-enoic acid
CID 23505124
2-butoxycarbonylprop-2-enoic acid
CID 18618552
2-dibutoxysilylprop-2-enoic acid
CID 175359533
butyl 2-hydroxyprop-2-enoate
CID 18317140

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-3-ethyl-2-methylidenepentanoic acid?
The IUPAC name of 3-butoxy-3-ethyl-2-methylidenepentanoic acid (CID 87115747) is 3-butoxy-3-ethyl-2-methylidenepentanoic acid.
What is the SMILES notation for 3-butoxy-3-ethyl-2-methylidenepentanoic acid?
The canonical SMILES for 3-butoxy-3-ethyl-2-methylidenepentanoic acid is C=C(C(=O)O)C(CC)(CC)OCCCC.
What is the InChIKey of 3-butoxy-3-ethyl-2-methylidenepentanoic acid?
The InChIKey is SVNARVQETBFRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-8-9-15-12(6-2,7-3)10(4)11(13)14/h4-9H2,1-3H3,(H,13,14).
What are the key properties of 3-butoxy-3-ethyl-2-methylidenepentanoic acid?
3-butoxy-3-ethyl-2-methylidenepentanoic acid has a molecular weight of 214.30 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-3-ethyl-2-methylidenepentanoic acid is sourced from PubChem (CID 87115747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).