(E)-6-[3-[3-(oxan-2-yloxy)propyl]phenyl]hex-5-enoic acid

C20H28O4 — CID 10042403

IUPAC(E)-6-[3-[3-(oxan-2-yloxy)propyl]phenyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C/c1cccc(CCCOC2CCCCO2)c1
InChIInChI=1S/C20H28O4/c21-19(22)12-3-1-2-8-17-9-6-10-18(16-17)11-7-15-24-20-13-4-5-14-23-20/h2,6,8-10,16,20H,1,3-5,7,11-15H2,(H,21,22)/b8-2+
InChIKeyNVQLHQVRKSONTH-KRXBUXKQSA-N
MW332.44 g/mol
LogP4.43
Rot. Bonds10

About (E)-6-[3-[3-(oxan-2-yloxy)propyl]phenyl]hex-5-enoic acid

(E)-6-[3-[3-(oxan-2-yloxy)propyl]phenyl]hex-5-enoic acid (PubChem CID 10042403) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (E)-6-[3-[3-(oxan-2-yloxy)propyl]phenyl]hex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[3-(oxan-2-yloxy)propyl]phenyl]hex-5-enoic acid
PubChem CID10042403
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(E)-6-[3-[3-(oxan-2-yloxy)propyl]phenyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C/c1cccc(CCCOC2CCCCO2)c1
InChIInChI=1S/C20H28O4/c21-19(22)12-3-1-2-8-17-9-6-10-18(16-17)11-7-15-24-20-13-4-5-14-23-20/h2,6,8-10,16,20H,1,3-5,7,11-15H2,(H,21,22)/b8-2+
InChIKeyNVQLHQVRKSONTH-KRXBUXKQSA-N
XLogP4.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.43
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

(E)-5-[3-[3-(oxan-2-yloxy)propyl]phenyl]pent-4-enoic acid
CID 11723415
methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate
CID 10022678
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
7-(oxan-2-yloxy)-1-phenylheptan-3-one
CID 14472634
methyl 2-[3-[[3-[3-(oxan-2-yloxy)propyl]phenyl]methyl]phenyl]acetate
CID 10452492
CID 71106654
CID 71106654
methyl 6-[3-(oxan-2-yloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylate
CID 163392743
2-[(Z)-6-(oxan-2-yloxy)hex-1-enyl]pyridine
CID 10355306
2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane
CID 69438064
(Z)-9-(oxan-2-yloxy)non-7-enoic acid
CID 71310420
3-[3-di(propan-2-yl)silylphenyl]propan-1-ol;[3-[3-(oxan-2-yloxy)propyl]phenyl]-di(propan-2-yl)silane
CID 157088552
(E)-14-(oxan-2-yloxy)tetradec-2-enoic acid
CID 71244577

Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-[3-(oxan-2-yloxy)propyl]phenyl]hex-5-enoic acid?
The IUPAC name of (E)-6-[3-[3-(oxan-2-yloxy)propyl]phenyl]hex-5-enoic acid (CID 10042403) is (E)-6-[3-[3-(oxan-2-yloxy)propyl]phenyl]hex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[3-(oxan-2-yloxy)propyl]phenyl]hex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[3-(oxan-2-yloxy)propyl]phenyl]hex-5-enoic acid is O=C(O)CCC/C=C/c1cccc(CCCOC2CCCCO2)c1.
What is the InChIKey of (E)-6-[3-[3-(oxan-2-yloxy)propyl]phenyl]hex-5-enoic acid?
The InChIKey is NVQLHQVRKSONTH-KRXBUXKQSA-N. The full InChI is InChI=1S/C20H28O4/c21-19(22)12-3-1-2-8-17-9-6-10-18(16-17)11-7-15-24-20-13-4-5-14-23-20/h2,6,8-10,16,20H,1,3-5,7,11-15H2,(H,21,22)/b8-2+.
What are the key properties of (E)-6-[3-[3-(oxan-2-yloxy)propyl]phenyl]hex-5-enoic acid?
(E)-6-[3-[3-(oxan-2-yloxy)propyl]phenyl]hex-5-enoic acid has a molecular weight of 332.44 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[3-(oxan-2-yloxy)propyl]phenyl]hex-5-enoic acid is sourced from PubChem (CID 10042403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).