3-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-methylhex-4-enoic acid

C21H24O4 — CID 57398937

IUPAC3-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-methylhex-4-enoic acid
SMILESCOc1ccc(COc2ccc(C(C=C(C)C)CC(=O)O)cc2)cc1
InChIInChI=1S/C21H24O4/c1-15(2)12-18(13-21(22)23)17-6-10-20(11-7-17)25-14-16-4-8-19(24-3)9-5-16/h4-12,18H,13-14H2,1-3H3,(H,22,23)
InChIKeySDYLLWIGCOZGQN-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.80
Rot. Bonds8

About 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-methylhex-4-enoic acid

3-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-methylhex-4-enoic acid (PubChem CID 57398937) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-methylhex-4-enoic acid.

Molecular Properties

Compound Name3-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-methylhex-4-enoic acid
PubChem CID57398937
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name3-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-methylhex-4-enoic acid
SMILESCOc1ccc(COc2ccc(C(C=C(C)C)CC(=O)O)cc2)cc1
InChIInChI=1S/C21H24O4/c1-15(2)12-18(13-21(22)23)17-6-10-20(11-7-17)25-14-16-4-8-19(24-3)9-5-16/h4-12,18H,13-14H2,1-3H3,(H,22,23)
InChIKeySDYLLWIGCOZGQN-UHFFFAOYSA-N
XLogP4.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-methylhex-4-enoic acid?
The IUPAC name of 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-methylhex-4-enoic acid (CID 57398937) is 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-methylhex-4-enoic acid.
What is the SMILES notation for 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-methylhex-4-enoic acid?
The canonical SMILES for 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-methylhex-4-enoic acid is COc1ccc(COc2ccc(C(C=C(C)C)CC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-methylhex-4-enoic acid?
The InChIKey is SDYLLWIGCOZGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-15(2)12-18(13-21(22)23)17-6-10-20(11-7-17)25-14-16-4-8-19(24-3)9-5-16/h4-12,18H,13-14H2,1-3H3,(H,22,23).
What are the key properties of 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-methylhex-4-enoic acid?
3-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-methylhex-4-enoic acid has a molecular weight of 340.42 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-methylhex-4-enoic acid is sourced from PubChem (CID 57398937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).