2-methylidenehex-5-enoic acid;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid

C16H22O5 — CID 87402079

IUPAC2-methylidenehex-5-enoic acid;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid
SMILESC=CCCC(=C)C(=O)O.O=C(O)C1=CCCC1CC1CO1
InChIInChI=1S/C9H12O3.C7H10O2/c10-9(11)8-3-1-2-6(8)4-7-5-12-7;1-3-4-5-6(2)7(8)9/h3,6-7H,1-2,4-5H2,(H,10,11);3H,1-2,4-5H2,(H,8,9)
InChIKeyBWLJSQFKQOBDDO-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.79
Rot. Bonds7

About 2-methylidenehex-5-enoic acid;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid

2-methylidenehex-5-enoic acid;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid (PubChem CID 87402079) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-methylidenehex-5-enoic acid;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-methylidenehex-5-enoic acid;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid
PubChem CID87402079
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name2-methylidenehex-5-enoic acid;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid
SMILESC=CCCC(=C)C(=O)O.O=C(O)C1=CCCC1CC1CO1
InChIInChI=1S/C9H12O3.C7H10O2/c10-9(11)8-3-1-2-6(8)4-7-5-12-7;1-3-4-5-6(2)7(8)9/h3,6-7H,1-2,4-5H2,(H,10,11);3H,1-2,4-5H2,(H,8,9)
InChIKeyBWLJSQFKQOBDDO-UHFFFAOYSA-N
XLogP2.79
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylidenehex-5-enoic acid;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid?
The IUPAC name of 2-methylidenehex-5-enoic acid;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid (CID 87402079) is 2-methylidenehex-5-enoic acid;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-methylidenehex-5-enoic acid;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-methylidenehex-5-enoic acid;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid is C=CCCC(=C)C(=O)O.O=C(O)C1=CCCC1CC1CO1.
What is the InChIKey of 2-methylidenehex-5-enoic acid;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid?
The InChIKey is BWLJSQFKQOBDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3.C7H10O2/c10-9(11)8-3-1-2-6(8)4-7-5-12-7;1-3-4-5-6(2)7(8)9/h3,6-7H,1-2,4-5H2,(H,10,11);3H,1-2,4-5H2,(H,8,9).
What are the key properties of 2-methylidenehex-5-enoic acid;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid?
2-methylidenehex-5-enoic acid;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenehex-5-enoic acid;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid is sourced from PubChem (CID 87402079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).