4-[2-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid

C22H38O5 — CID 18597556

IUPAC4-[2-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
SMILESCCCCC(C)(C)C(O)/C=C/[C@H]1[C@@H](CCOCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H38O5/c1-4-5-13-22(2,3)20(23)11-8-16-17(19-10-9-18(16)27-19)12-15-26-14-6-7-21(24)25/h8,11,16-20,23H,4-7,9-10,12-15H2,1-3H3,(H,24,25)/b11-8+/t16-,17+,18-,19+,20?/m0/s1
InChIKeyZWMPKDNTEGMTHC-VFGNRUNRSA-N
MW382.54 g/mol
LogP4.18
Rot. Bonds13

About 4-[2-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid

4-[2-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid (PubChem CID 18597556) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 4-[2-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
PubChem CID18597556
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name4-[2-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
SMILESCCCCC(C)(C)C(O)/C=C/[C@H]1[C@@H](CCOCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H38O5/c1-4-5-13-22(2,3)20(23)11-8-16-17(19-10-9-18(16)27-19)12-15-26-14-6-7-21(24)25/h8,11,16-20,23H,4-7,9-10,12-15H2,1-3H3,(H,24,25)/b11-8+/t16-,17+,18-,19+,20?/m0/s1
InChIKeyZWMPKDNTEGMTHC-VFGNRUNRSA-N
XLogP4.18
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
The IUPAC name of 4-[2-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid (CID 18597556) is 4-[2-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid.
What is the SMILES notation for 4-[2-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
The canonical SMILES for 4-[2-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid is CCCCC(C)(C)C(O)/C=C/[C@H]1[C@@H](CCOCCCC(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 4-[2-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
The InChIKey is ZWMPKDNTEGMTHC-VFGNRUNRSA-N. The full InChI is InChI=1S/C22H38O5/c1-4-5-13-22(2,3)20(23)11-8-16-17(19-10-9-18(16)27-19)12-15-26-14-6-7-21(24)25/h8,11,16-20,23H,4-7,9-10,12-15H2,1-3H3,(H,24,25)/b11-8+/t16-,17+,18-,19+,20?/m0/s1.
What are the key properties of 4-[2-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
4-[2-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid has a molecular weight of 382.54 g/mol, XLogP of 4.18, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid is sourced from PubChem (CID 18597556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).