(E)-6-acetyloxy-4-methylhept-4-enoic acid

C10H16O4 — CID 5371432

IUPAC(E)-6-acetyloxy-4-methylhept-4-enoic acid
SMILESCC(=O)OC(C)/C=C(\C)CCC(=O)O
InChIInChI=1S/C10H16O4/c1-7(4-5-10(12)13)6-8(2)14-9(3)11/h6,8H,4-5H2,1-3H3,(H,12,13)/b7-6+
InChIKeyXZNVUIHNQFZFJN-VOTSOKGWSA-N
MW200.23 g/mol
LogP1.75
Rot. Bonds5

About (E)-6-acetyloxy-4-methylhept-4-enoic acid

(E)-6-acetyloxy-4-methylhept-4-enoic acid (PubChem CID 5371432) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (E)-6-acetyloxy-4-methylhept-4-enoic acid.

Molecular Properties

Compound Name(E)-6-acetyloxy-4-methylhept-4-enoic acid
PubChem CID5371432
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(E)-6-acetyloxy-4-methylhept-4-enoic acid
SMILESCC(=O)OC(C)/C=C(\C)CCC(=O)O
InChIInChI=1S/C10H16O4/c1-7(4-5-10(12)13)6-8(2)14-9(3)11/h6,8H,4-5H2,1-3H3,(H,12,13)/b7-6+
InChIKeyXZNVUIHNQFZFJN-VOTSOKGWSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Geranyl valerate
CID 5365850
Neryl valerate
CID 6436375
4-Carboxymethyl-3-methylbut-2-en-1,4-olide
CID 97808
(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
CID 24799148
(5Z,9Z)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one
CID 6477517
4-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]butanoic acid
CID 10403878
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl pentanoate
CID 56935989
[(2s)-3-Methyl-5-Oxo-2,5-Dihydrofuran-2-Yl]acetic Acid
CID 13955581
33766-43-7
CID 11095925
[(2Z,5E,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundeca-5,9-dienyl] acetate
CID 25147192
2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
CID 73197366
(6-Hydroxy-3,7-dimethylocta-2,7-dienyl) acetate
CID 85247479

Frequently Asked Questions

What is the IUPAC name of (E)-6-acetyloxy-4-methylhept-4-enoic acid?
The IUPAC name of (E)-6-acetyloxy-4-methylhept-4-enoic acid (CID 5371432) is (E)-6-acetyloxy-4-methylhept-4-enoic acid.
What is the SMILES notation for (E)-6-acetyloxy-4-methylhept-4-enoic acid?
The canonical SMILES for (E)-6-acetyloxy-4-methylhept-4-enoic acid is CC(=O)OC(C)/C=C(\C)CCC(=O)O.
What is the InChIKey of (E)-6-acetyloxy-4-methylhept-4-enoic acid?
The InChIKey is XZNVUIHNQFZFJN-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(4-5-10(12)13)6-8(2)14-9(3)11/h6,8H,4-5H2,1-3H3,(H,12,13)/b7-6+.
What are the key properties of (E)-6-acetyloxy-4-methylhept-4-enoic acid?
(E)-6-acetyloxy-4-methylhept-4-enoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-acetyloxy-4-methylhept-4-enoic acid is sourced from PubChem (CID 5371432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).