(Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid

C18H24O4 — CID 70488027

IUPAC(Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1COC[C@H]1COc1ccccc1
InChIInChI=1S/C18H24O4/c19-18(20)11-7-2-1-4-8-15-12-21-13-16(15)14-22-17-9-5-3-6-10-17/h1,3-6,9-10,15-16H,2,7-8,11-14H2,(H,19,20)/b4-1-/t15-,16-/m0/s1
InChIKeyOJSAXTWTQZEATJ-NCXMYIIMSA-N
MW304.39 g/mol
LogP3.53
Rot. Bonds9

About (Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid

(Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid (PubChem CID 70488027) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid
PubChem CID70488027
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1COC[C@H]1COc1ccccc1
InChIInChI=1S/C18H24O4/c19-18(20)11-7-2-1-4-8-15-12-21-13-16(15)14-22-17-9-5-3-6-10-17/h1,3-6,9-10,15-16H,2,7-8,11-14H2,(H,19,20)/b4-1-/t15-,16-/m0/s1
InChIKeyOJSAXTWTQZEATJ-NCXMYIIMSA-N
XLogP3.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70399996
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465
(Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid
CID 88704163
(Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
CID 70486962
7-[(3R,4S)-4-(pent-2-enoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 54555946
(Z)-octadec-9-enoic acid;2-(phenoxymethyl)oxirane
CID 157086332
7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoic acid
CID 67527571
7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid
CID 70399750
7-[(3R,4S)-4-(phenoxymethyl)oxepan-3-yl]heptanoic acid
CID 143261528
(Z)-7-[(1R,5S)-2-oxo-5-(phenoxymethyl)cyclopent-3-en-1-yl]hept-5-enoic acid
CID 11631047
7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid
CID 70399564
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid
CID 70490173

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid (CID 70488027) is (Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1COC[C@H]1COc1ccccc1.
What is the InChIKey of (Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid?
The InChIKey is OJSAXTWTQZEATJ-NCXMYIIMSA-N. The full InChI is InChI=1S/C18H24O4/c19-18(20)11-7-2-1-4-8-15-12-21-13-16(15)14-22-17-9-5-3-6-10-17/h1,3-6,9-10,15-16H,2,7-8,11-14H2,(H,19,20)/b4-1-/t15-,16-/m0/s1.
What are the key properties of (Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid?
(Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid has a molecular weight of 304.39 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 70488027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).