[[(3E,4Z)-4-(2-methylpropylidene)-2-oxo-3-propylidenecyclopentylidene]amino] acetate

C14H19NO3 — CID 123177080

IUPAC[[(3E,4Z)-4-(2-methylpropylidene)-2-oxo-3-propylidenecyclopentylidene]amino] acetate
SMILESCC/C=C1/C(=O)C(=NOC(C)=O)C/C1=C/C(C)C
InChIInChI=1S/C14H19NO3/c1-5-6-12-11(7-9(2)3)8-13(14(12)17)15-18-10(4)16/h6-7,9H,5,8H2,1-4H3/b11-7-,12-6+,15-13?
InChIKeyDNRKUASCNSKSFU-KFHHBPFASA-N
MW249.31 g/mol
LogP2.80
Rot. Bonds3

About [[(3E,4Z)-4-(2-methylpropylidene)-2-oxo-3-propylidenecyclopentylidene]amino] acetate

[[(3E,4Z)-4-(2-methylpropylidene)-2-oxo-3-propylidenecyclopentylidene]amino] acetate (PubChem CID 123177080) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is [[(3E,4Z)-4-(2-methylpropylidene)-2-oxo-3-propylidenecyclopentylidene]amino] acetate.

Molecular Properties

Compound Name[[(3E,4Z)-4-(2-methylpropylidene)-2-oxo-3-propylidenecyclopentylidene]amino] acetate
PubChem CID123177080
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name[[(3E,4Z)-4-(2-methylpropylidene)-2-oxo-3-propylidenecyclopentylidene]amino] acetate
SMILESCC/C=C1/C(=O)C(=NOC(C)=O)C/C1=C/C(C)C
InChIInChI=1S/C14H19NO3/c1-5-6-12-11(7-9(2)3)8-13(14(12)17)15-18-10(4)16/h6-7,9H,5,8H2,1-4H3/b11-7-,12-6+,15-13?
InChIKeyDNRKUASCNSKSFU-KFHHBPFASA-N
XLogP2.80
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(3E,4Z)-4-(2-methylpropylidene)-2-oxo-3-propylidenecyclopentylidene]amino] acetate?
The IUPAC name of [[(3E,4Z)-4-(2-methylpropylidene)-2-oxo-3-propylidenecyclopentylidene]amino] acetate (CID 123177080) is [[(3E,4Z)-4-(2-methylpropylidene)-2-oxo-3-propylidenecyclopentylidene]amino] acetate.
What is the SMILES notation for [[(3E,4Z)-4-(2-methylpropylidene)-2-oxo-3-propylidenecyclopentylidene]amino] acetate?
The canonical SMILES for [[(3E,4Z)-4-(2-methylpropylidene)-2-oxo-3-propylidenecyclopentylidene]amino] acetate is CC/C=C1/C(=O)C(=NOC(C)=O)C/C1=C/C(C)C.
What is the InChIKey of [[(3E,4Z)-4-(2-methylpropylidene)-2-oxo-3-propylidenecyclopentylidene]amino] acetate?
The InChIKey is DNRKUASCNSKSFU-KFHHBPFASA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-6-12-11(7-9(2)3)8-13(14(12)17)15-18-10(4)16/h6-7,9H,5,8H2,1-4H3/b11-7-,12-6+,15-13?.
What are the key properties of [[(3E,4Z)-4-(2-methylpropylidene)-2-oxo-3-propylidenecyclopentylidene]amino] acetate?
[[(3E,4Z)-4-(2-methylpropylidene)-2-oxo-3-propylidenecyclopentylidene]amino] acetate has a molecular weight of 249.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3E,4Z)-4-(2-methylpropylidene)-2-oxo-3-propylidenecyclopentylidene]amino] acetate is sourced from PubChem (CID 123177080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).