3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid

C21H38O7 — CID 11211807

IUPAC3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
SMILESCCCCCC[C@H](OCOC)[C@@H](O)C/C=C/[C@H]1OC(C)(C)O[C@@H]1CCC(=O)O
InChIInChI=1S/C21H38O7/c1-5-6-7-8-11-17(26-15-25-4)16(22)10-9-12-18-19(13-14-20(23)24)28-21(2,3)27-18/h9,12,16-19,22H,5-8,10-11,13-15H2,1-4H3,(H,23,24)/b12-9+/t16-,17-,18+,19+/m0/s1
InChIKeyODKMPMBJKYMUBR-WTUHJVBQSA-N
MW402.53 g/mol
LogP3.64
Rot. Bonds15

About 3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid

3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 11211807) has the molecular formula C21H38O7 and a molecular weight of 402.53 g/mol. Its IUPAC name is 3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
PubChem CID11211807
Molecular FormulaC21H38O7
Molecular Weight402.53 g/mol
Exact Mass402.26
IUPAC Name3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
SMILESCCCCCC[C@H](OCOC)[C@@H](O)C/C=C/[C@H]1OC(C)(C)O[C@@H]1CCC(=O)O
InChIInChI=1S/C21H38O7/c1-5-6-7-8-11-17(26-15-25-4)16(22)10-9-12-18-19(13-14-20(23)24)28-21(2,3)27-18/h9,12,16-19,22H,5-8,10-11,13-15H2,1-4H3,(H,23,24)/b12-9+/t16-,17-,18+,19+/m0/s1
InChIKeyODKMPMBJKYMUBR-WTUHJVBQSA-N
XLogP3.64
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid (CID 11211807) is 3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid is CCCCCC[C@H](OCOC)[C@@H](O)C/C=C/[C@H]1OC(C)(C)O[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is ODKMPMBJKYMUBR-WTUHJVBQSA-N. The full InChI is InChI=1S/C21H38O7/c1-5-6-7-8-11-17(26-15-25-4)16(22)10-9-12-18-19(13-14-20(23)24)28-21(2,3)27-18/h9,12,16-19,22H,5-8,10-11,13-15H2,1-4H3,(H,23,24)/b12-9+/t16-,17-,18+,19+/m0/s1.
What are the key properties of 3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 402.53 g/mol, XLogP of 3.64, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 11211807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).