(2R,3R,4E)-4-ethyl-3-(methoxymethoxy)-2,6-dimethylhepta-4,6-dienoic acid

C13H22O4 — CID 11276554

IUPAC(2R,3R,4E)-4-ethyl-3-(methoxymethoxy)-2,6-dimethylhepta-4,6-dienoic acid
SMILESC=C(C)/C=C(\CC)[C@H](OCOC)[C@@H](C)C(=O)O
InChIInChI=1S/C13H22O4/c1-6-11(7-9(2)3)12(17-8-16-5)10(4)13(14)15/h7,10,12H,2,6,8H2,1,3-5H3,(H,14,15)/b11-7+/t10-,12-/m1/s1
InChIKeyHUFAXBKMJSCBNO-CKRBCLJCSA-N
MW242.31 g/mol
LogP2.61
Rot. Bonds8

About (2R,3R,4E)-4-ethyl-3-(methoxymethoxy)-2,6-dimethylhepta-4,6-dienoic acid

(2R,3R,4E)-4-ethyl-3-(methoxymethoxy)-2,6-dimethylhepta-4,6-dienoic acid (PubChem CID 11276554) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (2R,3R,4E)-4-ethyl-3-(methoxymethoxy)-2,6-dimethylhepta-4,6-dienoic acid.

Molecular Properties

Compound Name(2R,3R,4E)-4-ethyl-3-(methoxymethoxy)-2,6-dimethylhepta-4,6-dienoic acid
PubChem CID11276554
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(2R,3R,4E)-4-ethyl-3-(methoxymethoxy)-2,6-dimethylhepta-4,6-dienoic acid
SMILESC=C(C)/C=C(\CC)[C@H](OCOC)[C@@H](C)C(=O)O
InChIInChI=1S/C13H22O4/c1-6-11(7-9(2)3)12(17-8-16-5)10(4)13(14)15/h7,10,12H,2,6,8H2,1,3-5H3,(H,14,15)/b11-7+/t10-,12-/m1/s1
InChIKeyHUFAXBKMJSCBNO-CKRBCLJCSA-N
XLogP2.61
TPSA55.76 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 ≤ 52.61
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': 'polyene', 'substructure': 'N/A'}

Analyze (2R,3R,4E)-4-ethyl-3-(methoxymethoxy)-2,6-dimethylhepta-4,6-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Cyclohex-2-en-1-yloxycarbonyloxy-2,2-difluoro-5-methylhexanoic acid
CID 164002579
(2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid
CID 134930511
(2R)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid
CID 134930512
dimethyl 2-[(E)-6-ethoxycarbonyloxy-2-methylidenehex-4-enyl]propanedioate
CID 10686708
dimethyl 2-[(E)-6-ethoxycarbonyloxy-5-methyl-2-methylidenehex-4-enyl]propanedioate
CID 11823634
(3S,4S,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid
CID 125416508
(3S,4R,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid
CID 125416509
(3R,4S,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid
CID 125416510
(3R,4R,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid
CID 125416511
(6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid
CID 129008970
3-[7-[Ethoxy(methoxy)methyl]-5-methoxycyclohepta-1,6-dien-1-yl]propanoic acid
CID 143907057
3-Hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid
CID 156603024

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4E)-4-ethyl-3-(methoxymethoxy)-2,6-dimethylhepta-4,6-dienoic acid?
The IUPAC name of (2R,3R,4E)-4-ethyl-3-(methoxymethoxy)-2,6-dimethylhepta-4,6-dienoic acid (CID 11276554) is (2R,3R,4E)-4-ethyl-3-(methoxymethoxy)-2,6-dimethylhepta-4,6-dienoic acid.
What is the SMILES notation for (2R,3R,4E)-4-ethyl-3-(methoxymethoxy)-2,6-dimethylhepta-4,6-dienoic acid?
The canonical SMILES for (2R,3R,4E)-4-ethyl-3-(methoxymethoxy)-2,6-dimethylhepta-4,6-dienoic acid is C=C(C)/C=C(\CC)[C@H](OCOC)[C@@H](C)C(=O)O.
What is the InChIKey of (2R,3R,4E)-4-ethyl-3-(methoxymethoxy)-2,6-dimethylhepta-4,6-dienoic acid?
The InChIKey is HUFAXBKMJSCBNO-CKRBCLJCSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-11(7-9(2)3)12(17-8-16-5)10(4)13(14)15/h7,10,12H,2,6,8H2,1,3-5H3,(H,14,15)/b11-7+/t10-,12-/m1/s1.
What are the key properties of (2R,3R,4E)-4-ethyl-3-(methoxymethoxy)-2,6-dimethylhepta-4,6-dienoic acid?
(2R,3R,4E)-4-ethyl-3-(methoxymethoxy)-2,6-dimethylhepta-4,6-dienoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4E)-4-ethyl-3-(methoxymethoxy)-2,6-dimethylhepta-4,6-dienoic acid is sourced from PubChem (CID 11276554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).