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

C19H32O5 — CID 18597568

IUPAC4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
SMILESCCCCC(O)/C=C/[C@@H]1[C@H](CCOCCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C19H32O5/c1-2-3-5-14(20)7-8-15-16(18-10-9-17(15)24-18)11-13-23-12-4-6-19(21)22/h7-8,14-18,20H,2-6,9-13H2,1H3,(H,21,22)/b8-7+/t14?,15-,16+,17-,18+/m1/s1
InChIKeyHUYYRZRPRTYYHD-QYSAAALBSA-N
MW340.46 g/mol
LogP3.16
Rot. Bonds12

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

4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid (PubChem CID 18597568) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is 4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
PubChem CID18597568
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
SMILESCCCCC(O)/C=C/[C@@H]1[C@H](CCOCCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C19H32O5/c1-2-3-5-14(20)7-8-15-16(18-10-9-17(15)24-18)11-13-23-12-4-6-19(21)22/h7-8,14-18,20H,2-6,9-13H2,1H3,(H,21,22)/b8-7+/t14?,15-,16+,17-,18+/m1/s1
InChIKeyHUYYRZRPRTYYHD-QYSAAALBSA-N
XLogP3.16
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.16
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-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
The IUPAC name of 4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid (CID 18597568) is 4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid.
What is the SMILES notation for 4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
The canonical SMILES for 4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid is CCCCC(O)/C=C/[C@@H]1[C@H](CCOCCCC(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
The InChIKey is HUYYRZRPRTYYHD-QYSAAALBSA-N. The full InChI is InChI=1S/C19H32O5/c1-2-3-5-14(20)7-8-15-16(18-10-9-17(15)24-18)11-13-23-12-4-6-19(21)22/h7-8,14-18,20H,2-6,9-13H2,1H3,(H,21,22)/b8-7+/t14?,15-,16+,17-,18+/m1/s1.
What are the key properties of 4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid?
4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid has a molecular weight of 340.46 g/mol, XLogP of 3.16, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid is sourced from PubChem (CID 18597568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).