3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid

C13H22O4 — CID 173398846

IUPAC3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid
SMILESCCCCC(CCC)OC(=O)C(C)=CC(=O)O
InChIInChI=1S/C13H22O4/c1-4-6-8-11(7-5-2)17-13(16)10(3)9-12(14)15/h9,11H,4-8H2,1-3H3,(H,14,15)
InChIKeyKTVPPOUMBYJQEY-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.92
Rot. Bonds8

About 3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid

3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid (PubChem CID 173398846) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid
PubChem CID173398846
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid
SMILESCCCCC(CCC)OC(=O)C(C)=CC(=O)O
InChIInChI=1S/C13H22O4/c1-4-6-8-11(7-5-2)17-13(16)10(3)9-12(14)15/h9,11H,4-8H2,1-3H3,(H,14,15)
InChIKeyKTVPPOUMBYJQEY-UHFFFAOYSA-N
XLogP2.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid
CID 139892068
4-octan-4-yloxy-2,3,4-trioxobutanoic acid
CID 90415246
dioctan-4-yl (E)-but-2-enedioate
CID 91734309
acetic acid;4-octan-4-yloxyoctane
CID 175036803
(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
CID 139788321
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421
(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
CID 21411329
hexadecan-4-yl 3-methylbut-2-enoate
CID 558170
nonadecan-4-yl hydrogen carbonate
CID 87300318
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid?
The IUPAC name of 3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid (CID 173398846) is 3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid?
The canonical SMILES for 3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid is CCCCC(CCC)OC(=O)C(C)=CC(=O)O.
What is the InChIKey of 3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid?
The InChIKey is KTVPPOUMBYJQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-6-8-11(7-5-2)17-13(16)10(3)9-12(14)15/h9,11H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid?
3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 173398846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).