3-[1,1-di(cyclopenten-1-yloxy)ethoxycarbonyl]but-3-enoic acid

C17H22O6 — CID 22643778

IUPAC3-[1,1-di(cyclopenten-1-yloxy)ethoxycarbonyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(C)(OC1=CCCC1)OC1=CCCC1
InChIInChI=1S/C17H22O6/c1-12(11-15(18)19)16(20)23-17(2,21-13-7-3-4-8-13)22-14-9-5-6-10-14/h7,9H,1,3-6,8,10-11H2,2H3,(H,18,19)
InChIKeyKMFFBFLYCMSGEI-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.40
Rot. Bonds8

About 3-[1,1-di(cyclopenten-1-yloxy)ethoxycarbonyl]but-3-enoic acid

3-[1,1-di(cyclopenten-1-yloxy)ethoxycarbonyl]but-3-enoic acid (PubChem CID 22643778) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[1,1-di(cyclopenten-1-yloxy)ethoxycarbonyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[1,1-di(cyclopenten-1-yloxy)ethoxycarbonyl]but-3-enoic acid
PubChem CID22643778
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name3-[1,1-di(cyclopenten-1-yloxy)ethoxycarbonyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(C)(OC1=CCCC1)OC1=CCCC1
InChIInChI=1S/C17H22O6/c1-12(11-15(18)19)16(20)23-17(2,21-13-7-3-4-8-13)22-14-9-5-6-10-14/h7,9H,1,3-6,8,10-11H2,2H3,(H,18,19)
InChIKeyKMFFBFLYCMSGEI-UHFFFAOYSA-N
XLogP3.40
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1-di(cyclopenten-1-yloxy)ethoxycarbonyl]but-3-enoic acid?
The IUPAC name of 3-[1,1-di(cyclopenten-1-yloxy)ethoxycarbonyl]but-3-enoic acid (CID 22643778) is 3-[1,1-di(cyclopenten-1-yloxy)ethoxycarbonyl]but-3-enoic acid.
What is the SMILES notation for 3-[1,1-di(cyclopenten-1-yloxy)ethoxycarbonyl]but-3-enoic acid?
The canonical SMILES for 3-[1,1-di(cyclopenten-1-yloxy)ethoxycarbonyl]but-3-enoic acid is C=C(CC(=O)O)C(=O)OC(C)(OC1=CCCC1)OC1=CCCC1.
What is the InChIKey of 3-[1,1-di(cyclopenten-1-yloxy)ethoxycarbonyl]but-3-enoic acid?
The InChIKey is KMFFBFLYCMSGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-12(11-15(18)19)16(20)23-17(2,21-13-7-3-4-8-13)22-14-9-5-6-10-14/h7,9H,1,3-6,8,10-11H2,2H3,(H,18,19).
What are the key properties of 3-[1,1-di(cyclopenten-1-yloxy)ethoxycarbonyl]but-3-enoic acid?
3-[1,1-di(cyclopenten-1-yloxy)ethoxycarbonyl]but-3-enoic acid has a molecular weight of 322.36 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-di(cyclopenten-1-yloxy)ethoxycarbonyl]but-3-enoic acid is sourced from PubChem (CID 22643778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).