6,6-dimethoxy-5-methylhex-4-enoic acid

C9H16O4 — CID 56632214

IUPAC6,6-dimethoxy-5-methylhex-4-enoic acid
SMILESCOC(OC)C(C)=CCCC(=O)O
InChIInChI=1S/C9H16O4/c1-7(9(12-2)13-3)5-4-6-8(10)11/h5,9H,4,6H2,1-3H3,(H,10,11)
InChIKeyQRBJPBNUYXDCBA-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.42
Rot. Bonds6

About 6,6-dimethoxy-5-methylhex-4-enoic acid

6,6-dimethoxy-5-methylhex-4-enoic acid (PubChem CID 56632214) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 6,6-dimethoxy-5-methylhex-4-enoic acid.

Molecular Properties

Compound Name6,6-dimethoxy-5-methylhex-4-enoic acid
PubChem CID56632214
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name6,6-dimethoxy-5-methylhex-4-enoic acid
SMILESCOC(OC)C(C)=CCCC(=O)O
InChIInChI=1S/C9H16O4/c1-7(9(12-2)13-3)5-4-6-8(10)11/h5,9H,4,6H2,1-3H3,(H,10,11)
InChIKeyQRBJPBNUYXDCBA-UHFFFAOYSA-N
XLogP1.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-6-amino-7-hydroxy-5-methyloct-4-enoic acid
CID 169196228
(E)-5-methylhept-4-enoic acid
CID 83694352
6,7-dimethyloct-5-enoic acid
CID 162716838
(5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
CID 23466447
(Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid
CID 20715376
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(Z)-7-hydroxy-5-methylhept-4-enoic acid
CID 175085361
(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
CID 10679113
(E)-5-methoxyhept-4-en-6-ynoic acid
CID 145473185
(4S)-4-amino-4-methoxybutanoic acid
CID 146176394
(5Z,9E)-6-(dimethoxymethyl)-1,1-dimethoxy-10,14-dimethylpentadeca-5,9,13-trien-2-one
CID 19844979
5,9-dimethyl-6-oxodeca-4,8-dienoic acid
CID 163192593

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethoxy-5-methylhex-4-enoic acid?
The IUPAC name of 6,6-dimethoxy-5-methylhex-4-enoic acid (CID 56632214) is 6,6-dimethoxy-5-methylhex-4-enoic acid.
What is the SMILES notation for 6,6-dimethoxy-5-methylhex-4-enoic acid?
The canonical SMILES for 6,6-dimethoxy-5-methylhex-4-enoic acid is COC(OC)C(C)=CCCC(=O)O.
What is the InChIKey of 6,6-dimethoxy-5-methylhex-4-enoic acid?
The InChIKey is QRBJPBNUYXDCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-7(9(12-2)13-3)5-4-6-8(10)11/h5,9H,4,6H2,1-3H3,(H,10,11).
What are the key properties of 6,6-dimethoxy-5-methylhex-4-enoic acid?
6,6-dimethoxy-5-methylhex-4-enoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethoxy-5-methylhex-4-enoic acid is sourced from PubChem (CID 56632214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).