(2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid

C9H14O3 — CID 101175528

IUPAC(2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid
SMILESCOC/C(C=C(C)C)=C\C(=O)O
InChIInChI=1S/C9H14O3/c1-7(2)4-8(6-12-3)5-9(10)11/h4-5H,6H2,1-3H3,(H,10,11)/b8-5-
InChIKeyFFGBUZFEUHLACA-YVMONPNESA-N
MW170.21 g/mol
LogP1.61
Rot. Bonds4

About (2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid

(2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid (PubChem CID 101175528) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid
PubChem CID101175528
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid
SMILESCOC/C(C=C(C)C)=C\C(=O)O
InChIInChI=1S/C9H14O3/c1-7(2)4-8(6-12-3)5-9(10)11/h4-5H,6H2,1-3H3,(H,10,11)/b8-5-
InChIKeyFFGBUZFEUHLACA-YVMONPNESA-N
XLogP1.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-iodo-4-methoxybut-2-enoic acid
CID 11060484
azane;3-methylbut-2-enoic acid
CID 21422194
3-methylbut-2-enoic acid;propan-2-one
CID 174970520
calcium;hydride;3-methylbut-2-enoic acid
CID 175564859
ethene;3-methylbut-2-enoic acid
CID 157400085
(E)-4-(2-methoxyethoxy)-3-methylbut-2-enoic acid
CID 63775244
2-methoxyacetic acid;oxaldehydic acid
CID 159112040
(E)-5-methoxy-4-methylpent-3-en-2-one
CID 24973969
dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid
CID 175383399
2-methoxyacetic acid;titanium
CID 174298740
2-methoxyacetic acid;silver
CID 158784523
3-methylbut-2-enoic acid;propane-1,2,3-triol
CID 161237614

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid?
The IUPAC name of (2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid (CID 101175528) is (2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid.
What is the SMILES notation for (2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid?
The canonical SMILES for (2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid is COC/C(C=C(C)C)=C\C(=O)O.
What is the InChIKey of (2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid?
The InChIKey is FFGBUZFEUHLACA-YVMONPNESA-N. The full InChI is InChI=1S/C9H14O3/c1-7(2)4-8(6-12-3)5-9(10)11/h4-5H,6H2,1-3H3,(H,10,11)/b8-5-.
What are the key properties of (2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid?
(2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid has a molecular weight of 170.21 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid is sourced from PubChem (CID 101175528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).