(E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enoic acid

C12H22O4 — CID 89393706

IUPAC(E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enoic acid
SMILESC/C=C/[C@H](OC)[C@H](C)[C@@H](OC)[C@@H](C)C(=O)O
InChIInChI=1S/C12H22O4/c1-6-7-10(15-4)8(2)11(16-5)9(3)12(13)14/h6-11H,1-5H3,(H,13,14)/b7-6+/t8-,9+,10-,11+/m0/s1
InChIKeyMGGXLVRZDYVMIH-RGKBXGKCSA-N
MW230.30 g/mol
LogP1.95
Rot. Bonds7

About (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enoic acid

(E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enoic acid (PubChem CID 89393706) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enoic acid.

Molecular Properties

Compound Name(E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enoic acid
PubChem CID89393706
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enoic acid
SMILESC/C=C/[C@H](OC)[C@H](C)[C@@H](OC)[C@@H](C)C(=O)O
InChIInChI=1S/C12H22O4/c1-6-7-10(15-4)8(2)11(16-5)9(3)12(13)14/h6-11H,1-5H3,(H,13,14)/b7-6+/t8-,9+,10-,11+/m0/s1
InChIKeyMGGXLVRZDYVMIH-RGKBXGKCSA-N
XLogP1.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.95
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

11-Dehydro-txb2
CID 5280891
11-Dehydrothromboxane
CID 53477781
11-dehydro-TXB3
CID 16061115
11-Dehydro-thromboxane B2 D4
CID 24778496
11-Dehydro-2,3-dinor-txb2
CID 35024530
Prelactone C
CID 10899107
11-dehydro-thromboxane B2(1-)
CID 25886395
4-Hydroxy-3,5-dimethyl-6-(3-methylpent-1-enyl)oxan-2-one
CID 76418366
CID 101542392
CID 101542392
3-hydroxy-8-((E)-10-hydroxy-10-methylpentenyl)-2,4-dimethyltetrahydropyranone
CID 139587256
Gliomasolide G
CID 139590654
4-Hydroxy-6-(3-hydroxy-3-methylpent-1-enyl)-3,5-dimethyloxan-2-one
CID 162924761

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enoic acid?
The IUPAC name of (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enoic acid (CID 89393706) is (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enoic acid.
What is the SMILES notation for (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enoic acid?
The canonical SMILES for (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enoic acid is C/C=C/[C@H](OC)[C@H](C)[C@@H](OC)[C@@H](C)C(=O)O.
What is the InChIKey of (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enoic acid?
The InChIKey is MGGXLVRZDYVMIH-RGKBXGKCSA-N. The full InChI is InChI=1S/C12H22O4/c1-6-7-10(15-4)8(2)11(16-5)9(3)12(13)14/h6-11H,1-5H3,(H,13,14)/b7-6+/t8-,9+,10-,11+/m0/s1.
What are the key properties of (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enoic acid?
(E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enoic acid has a molecular weight of 230.30 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enoic acid is sourced from PubChem (CID 89393706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).