(2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid

C13H22O4 — CID 123211942

IUPAC(2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid
SMILESC=CC=C[C@H](OC)[C@H](C)[C@@H](OC)[C@@H](C)C(=O)O
InChIInChI=1S/C13H22O4/c1-6-7-8-11(16-4)9(2)12(17-5)10(3)13(14)15/h6-12H,1H2,2-5H3,(H,14,15)/t9-,10+,11-,12+/m0/s1
InChIKeyTZALWHMWDPOZRF-WHOHXGKFSA-N
MW242.31 g/mol
LogP2.12
Rot. Bonds8

About (2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid

(2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid (PubChem CID 123211942) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid.

Molecular Properties

Compound Name(2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid
PubChem CID123211942
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid
SMILESC=CC=C[C@H](OC)[C@H](C)[C@@H](OC)[C@@H](C)C(=O)O
InChIInChI=1S/C13H22O4/c1-6-7-8-11(16-4)9(2)12(17-5)10(3)13(14)15/h6-12H,1H2,2-5H3,(H,14,15)/t9-,10+,11-,12+/m0/s1
InChIKeyTZALWHMWDPOZRF-WHOHXGKFSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid?
The IUPAC name of (2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid (CID 123211942) is (2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid.
What is the SMILES notation for (2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid?
The canonical SMILES for (2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid is C=CC=C[C@H](OC)[C@H](C)[C@@H](OC)[C@@H](C)C(=O)O.
What is the InChIKey of (2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid?
The InChIKey is TZALWHMWDPOZRF-WHOHXGKFSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-7-8-11(16-4)9(2)12(17-5)10(3)13(14)15/h6-12H,1H2,2-5H3,(H,14,15)/t9-,10+,11-,12+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid?
(2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid is sourced from PubChem (CID 123211942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).