5-[4-[1-(2-carboxyprop-1-enyl)cyclopropyl]-5-oxabicyclo[2.1.0]pentan-1-yl]-2-methylpent-2-enoic acid

C17H22O5 — CID 122703399

IUPAC5-[4-[1-(2-carboxyprop-1-enyl)cyclopropyl]-5-oxabicyclo[2.1.0]pentan-1-yl]-2-methylpent-2-enoic acid
SMILESCC(=CCCC12CCC1(C1(C=C(C)C(=O)O)CC1)O2)C(=O)O
InChIInChI=1S/C17H22O5/c1-11(13(18)19)4-3-5-16-8-9-17(16,22-16)15(6-7-15)10-12(2)14(20)21/h4,10H,3,5-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUCBPUSJGFMNYHJ-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.91
Rot. Bonds7

About 5-[4-[1-(2-carboxyprop-1-enyl)cyclopropyl]-5-oxabicyclo[2.1.0]pentan-1-yl]-2-methylpent-2-enoic acid

5-[4-[1-(2-carboxyprop-1-enyl)cyclopropyl]-5-oxabicyclo[2.1.0]pentan-1-yl]-2-methylpent-2-enoic acid (PubChem CID 122703399) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 5-[4-[1-(2-carboxyprop-1-enyl)cyclopropyl]-5-oxabicyclo[2.1.0]pentan-1-yl]-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name5-[4-[1-(2-carboxyprop-1-enyl)cyclopropyl]-5-oxabicyclo[2.1.0]pentan-1-yl]-2-methylpent-2-enoic acid
PubChem CID122703399
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name5-[4-[1-(2-carboxyprop-1-enyl)cyclopropyl]-5-oxabicyclo[2.1.0]pentan-1-yl]-2-methylpent-2-enoic acid
SMILESCC(=CCCC12CCC1(C1(C=C(C)C(=O)O)CC1)O2)C(=O)O
InChIInChI=1S/C17H22O5/c1-11(13(18)19)4-3-5-16-8-9-17(16,22-16)15(6-7-15)10-12(2)14(20)21/h4,10H,3,5-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUCBPUSJGFMNYHJ-UHFFFAOYSA-N
XLogP2.91
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 173279289
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CID 174467468
(E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid
CID 139726140
(E)-7-bromo-2-methylhept-2-enoic acid
CID 87183825
2-methyl-3-[1-(oxiran-2-yl)cyclohexyl]prop-2-enoic acid
CID 57185922
3-(1-ethylcyclodecyl)-2-methylprop-2-enoic acid
CID 68582544
6-[chloro(dimethyl)silyl]-2-methylhex-2-enoic acid
CID 91175043
(Z)-4-[hydroxy(methyl)amino]-2-methylbut-2-enoic acid
CID 131276688
2-methyl-5-sulfanyloxypent-2-enoic acid
CID 57297654
(E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid
CID 87164538
3-(2-formyloxiran-2-yl)-2-methylprop-2-enoic acid
CID 54180047

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(2-carboxyprop-1-enyl)cyclopropyl]-5-oxabicyclo[2.1.0]pentan-1-yl]-2-methylpent-2-enoic acid?
The IUPAC name of 5-[4-[1-(2-carboxyprop-1-enyl)cyclopropyl]-5-oxabicyclo[2.1.0]pentan-1-yl]-2-methylpent-2-enoic acid (CID 122703399) is 5-[4-[1-(2-carboxyprop-1-enyl)cyclopropyl]-5-oxabicyclo[2.1.0]pentan-1-yl]-2-methylpent-2-enoic acid.
What is the SMILES notation for 5-[4-[1-(2-carboxyprop-1-enyl)cyclopropyl]-5-oxabicyclo[2.1.0]pentan-1-yl]-2-methylpent-2-enoic acid?
The canonical SMILES for 5-[4-[1-(2-carboxyprop-1-enyl)cyclopropyl]-5-oxabicyclo[2.1.0]pentan-1-yl]-2-methylpent-2-enoic acid is CC(=CCCC12CCC1(C1(C=C(C)C(=O)O)CC1)O2)C(=O)O.
What is the InChIKey of 5-[4-[1-(2-carboxyprop-1-enyl)cyclopropyl]-5-oxabicyclo[2.1.0]pentan-1-yl]-2-methylpent-2-enoic acid?
The InChIKey is UCBPUSJGFMNYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-11(13(18)19)4-3-5-16-8-9-17(16,22-16)15(6-7-15)10-12(2)14(20)21/h4,10H,3,5-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-[4-[1-(2-carboxyprop-1-enyl)cyclopropyl]-5-oxabicyclo[2.1.0]pentan-1-yl]-2-methylpent-2-enoic acid?
5-[4-[1-(2-carboxyprop-1-enyl)cyclopropyl]-5-oxabicyclo[2.1.0]pentan-1-yl]-2-methylpent-2-enoic acid has a molecular weight of 306.36 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(2-carboxyprop-1-enyl)cyclopropyl]-5-oxabicyclo[2.1.0]pentan-1-yl]-2-methylpent-2-enoic acid is sourced from PubChem (CID 122703399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).