5-[4-[(E)-3-(1-methylcyclopropyl)oxy-3-oxoprop-1-enyl]phenoxy]pentanoic acid

C18H22O5 — CID 70346663

IUPAC5-[4-[(E)-3-(1-methylcyclopropyl)oxy-3-oxoprop-1-enyl]phenoxy]pentanoic acid
SMILESCC1(OC(=O)/C=C/c2ccc(OCCCCC(=O)O)cc2)CC1
InChIInChI=1S/C18H22O5/c1-18(11-12-18)23-17(21)10-7-14-5-8-15(9-6-14)22-13-3-2-4-16(19)20/h5-10H,2-4,11-13H2,1H3,(H,19,20)/b10-7+
InChIKeyCQANTKRDLGWVLN-JXMROGBWSA-N
MW318.37 g/mol
LogP3.43
Rot. Bonds9

About 5-[4-[(E)-3-(1-methylcyclopropyl)oxy-3-oxoprop-1-enyl]phenoxy]pentanoic acid

5-[4-[(E)-3-(1-methylcyclopropyl)oxy-3-oxoprop-1-enyl]phenoxy]pentanoic acid (PubChem CID 70346663) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 5-[4-[(E)-3-(1-methylcyclopropyl)oxy-3-oxoprop-1-enyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[4-[(E)-3-(1-methylcyclopropyl)oxy-3-oxoprop-1-enyl]phenoxy]pentanoic acid
PubChem CID70346663
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name5-[4-[(E)-3-(1-methylcyclopropyl)oxy-3-oxoprop-1-enyl]phenoxy]pentanoic acid
SMILESCC1(OC(=O)/C=C/c2ccc(OCCCCC(=O)O)cc2)CC1
InChIInChI=1S/C18H22O5/c1-18(11-12-18)23-17(21)10-7-14-5-8-15(9-6-14)22-13-3-2-4-16(19)20/h5-10H,2-4,11-13H2,1H3,(H,19,20)/b10-7+
InChIKeyCQANTKRDLGWVLN-JXMROGBWSA-N
XLogP3.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-3-(1-methylcyclopropyl)oxy-3-oxoprop-1-enyl]phenoxy]pentanoic acid?
The IUPAC name of 5-[4-[(E)-3-(1-methylcyclopropyl)oxy-3-oxoprop-1-enyl]phenoxy]pentanoic acid (CID 70346663) is 5-[4-[(E)-3-(1-methylcyclopropyl)oxy-3-oxoprop-1-enyl]phenoxy]pentanoic acid.
What is the SMILES notation for 5-[4-[(E)-3-(1-methylcyclopropyl)oxy-3-oxoprop-1-enyl]phenoxy]pentanoic acid?
The canonical SMILES for 5-[4-[(E)-3-(1-methylcyclopropyl)oxy-3-oxoprop-1-enyl]phenoxy]pentanoic acid is CC1(OC(=O)/C=C/c2ccc(OCCCCC(=O)O)cc2)CC1.
What is the InChIKey of 5-[4-[(E)-3-(1-methylcyclopropyl)oxy-3-oxoprop-1-enyl]phenoxy]pentanoic acid?
The InChIKey is CQANTKRDLGWVLN-JXMROGBWSA-N. The full InChI is InChI=1S/C18H22O5/c1-18(11-12-18)23-17(21)10-7-14-5-8-15(9-6-14)22-13-3-2-4-16(19)20/h5-10H,2-4,11-13H2,1H3,(H,19,20)/b10-7+.
What are the key properties of 5-[4-[(E)-3-(1-methylcyclopropyl)oxy-3-oxoprop-1-enyl]phenoxy]pentanoic acid?
5-[4-[(E)-3-(1-methylcyclopropyl)oxy-3-oxoprop-1-enyl]phenoxy]pentanoic acid has a molecular weight of 318.37 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-3-(1-methylcyclopropyl)oxy-3-oxoprop-1-enyl]phenoxy]pentanoic acid is sourced from PubChem (CID 70346663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).