2-methyl-6-prop-2-enoyloxyhept-2-enoic acid

C11H16O4 — CID 57134223

IUPAC2-methyl-6-prop-2-enoyloxyhept-2-enoic acid
SMILESC=CC(=O)OC(C)CCC=C(C)C(=O)O
InChIInChI=1S/C11H16O4/c1-4-10(12)15-9(3)7-5-6-8(2)11(13)14/h4,6,9H,1,5,7H2,2-3H3,(H,13,14)
InChIKeyMSUQZEDLPHNTMY-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.92
Rot. Bonds6

About 2-methyl-6-prop-2-enoyloxyhept-2-enoic acid

2-methyl-6-prop-2-enoyloxyhept-2-enoic acid (PubChem CID 57134223) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-methyl-6-prop-2-enoyloxyhept-2-enoic acid.

Molecular Properties

Compound Name2-methyl-6-prop-2-enoyloxyhept-2-enoic acid
PubChem CID57134223
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-methyl-6-prop-2-enoyloxyhept-2-enoic acid
SMILESC=CC(=O)OC(C)CCC=C(C)C(=O)O
InChIInChI=1S/C11H16O4/c1-4-10(12)15-9(3)7-5-6-8(2)11(13)14/h4,6,9H,1,5,7H2,2-3H3,(H,13,14)
InChIKeyMSUQZEDLPHNTMY-UHFFFAOYSA-N
XLogP1.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.92
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

Bongkrekic Acid
CID 6433556
(5S,8R,13S,16R)-(-)-Pyrenophorol
CID 10935870
Cavipetin B
CID 11237396
Cavipetin A
CID 14527061
Modiolide A
CID 643697
Cavipetin D
CID 14527064
(3E,5S,6Z,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 132525151
Modiolide B
CID 11745259
Phomopsolide B
CID 6442165
Bombardolide D
CID 10375070
Boletinin F
CID 11429615
Boletinin E
CID 11475209

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-prop-2-enoyloxyhept-2-enoic acid?
The IUPAC name of 2-methyl-6-prop-2-enoyloxyhept-2-enoic acid (CID 57134223) is 2-methyl-6-prop-2-enoyloxyhept-2-enoic acid.
What is the SMILES notation for 2-methyl-6-prop-2-enoyloxyhept-2-enoic acid?
The canonical SMILES for 2-methyl-6-prop-2-enoyloxyhept-2-enoic acid is C=CC(=O)OC(C)CCC=C(C)C(=O)O.
What is the InChIKey of 2-methyl-6-prop-2-enoyloxyhept-2-enoic acid?
The InChIKey is MSUQZEDLPHNTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-10(12)15-9(3)7-5-6-8(2)11(13)14/h4,6,9H,1,5,7H2,2-3H3,(H,13,14).
What are the key properties of 2-methyl-6-prop-2-enoyloxyhept-2-enoic acid?
2-methyl-6-prop-2-enoyloxyhept-2-enoic acid has a molecular weight of 212.24 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-prop-2-enoyloxyhept-2-enoic acid is sourced from PubChem (CID 57134223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).