7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid

C19H28O4 — CID 70399750

IUPAC7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1COC[C@H]1CCOc1ccccc1
InChIInChI=1S/C19H28O4/c20-19(21)11-7-2-1-4-8-16-14-22-15-17(16)12-13-23-18-9-5-3-6-10-18/h3,5-6,9-10,16-17H,1-2,4,7-8,11-15H2,(H,20,21)/t16-,17+/m0/s1
InChIKeyDPIFIGLVBKHNID-DLBZAZTESA-N
MW320.43 g/mol
LogP4.14
Rot. Bonds11

About 7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid

7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid (PubChem CID 70399750) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid
PubChem CID70399750
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1COC[C@H]1CCOc1ccccc1
InChIInChI=1S/C19H28O4/c20-19(21)11-7-2-1-4-8-16-14-22-15-17(16)12-13-23-18-9-5-3-6-10-18/h3,5-6,9-10,16-17H,1-2,4,7-8,11-15H2,(H,20,21)/t16-,17+/m0/s1
InChIKeyDPIFIGLVBKHNID-DLBZAZTESA-N
XLogP4.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(3R,4S)-4-(phenoxymethyl)oxepan-3-yl]heptanoic acid
CID 143261528
9-phenoxynonanoic acid
CID 15887638
(Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70488027
7-(4-octyloxolan-3-yl)heptanoic acid
CID 53463626
2-[(1S,2S)-2-(2-phenoxyethyl)cyclopropyl]acetic acid
CID 21109018
2-[(1R)-2-(2-phenoxyethyl)cyclopropyl]acetic acid
CID 142831319
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
7-[(3S,4S)-4-(cyclopropyloxymethyl)oxolan-3-yl]heptanoic acid
CID 54408449
1-cyclopropyl-6-phenoxyhexan-1-one
CID 64505245
7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid
CID 18598922
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid?
The IUPAC name of 7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid (CID 70399750) is 7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid.
What is the SMILES notation for 7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid?
The canonical SMILES for 7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid is O=C(O)CCCCCC[C@H]1COC[C@H]1CCOc1ccccc1.
What is the InChIKey of 7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid?
The InChIKey is DPIFIGLVBKHNID-DLBZAZTESA-N. The full InChI is InChI=1S/C19H28O4/c20-19(21)11-7-2-1-4-8-16-14-22-15-17(16)12-13-23-18-9-5-3-6-10-18/h3,5-6,9-10,16-17H,1-2,4,7-8,11-15H2,(H,20,21)/t16-,17+/m0/s1.
What are the key properties of 7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid?
7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid has a molecular weight of 320.43 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid is sourced from PubChem (CID 70399750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).