(Z)-2-methylidene-4-(propan-2-ylideneamino)pent-3-enoic acid

C9H13NO2 — CID 118281602

IUPAC(Z)-2-methylidene-4-(propan-2-ylideneamino)pent-3-enoic acid
SMILESC=C(/C=C(/C)N=C(C)C)C(=O)O
InChIInChI=1S/C9H13NO2/c1-6(2)10-8(4)5-7(3)9(11)12/h5H,3H2,1-2,4H3,(H,11,12)/b8-5-
InChIKeyZNRVVMQBZPAYRM-YVMONPNESA-N
MW167.21 g/mol
LogP2.01
Rot. Bonds3

About (Z)-2-methylidene-4-(propan-2-ylideneamino)pent-3-enoic acid

(Z)-2-methylidene-4-(propan-2-ylideneamino)pent-3-enoic acid (PubChem CID 118281602) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (Z)-2-methylidene-4-(propan-2-ylideneamino)pent-3-enoic acid.

Molecular Properties

Compound Name(Z)-2-methylidene-4-(propan-2-ylideneamino)pent-3-enoic acid
PubChem CID118281602
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(Z)-2-methylidene-4-(propan-2-ylideneamino)pent-3-enoic acid
SMILESC=C(/C=C(/C)N=C(C)C)C(=O)O
InChIInChI=1S/C9H13NO2/c1-6(2)10-8(4)5-7(3)9(11)12/h5H,3H2,1-2,4H3,(H,11,12)/b8-5-
InChIKeyZNRVVMQBZPAYRM-YVMONPNESA-N
XLogP2.01
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methylidene-4-(propan-2-ylideneamino)pent-3-enoic acid?
The IUPAC name of (Z)-2-methylidene-4-(propan-2-ylideneamino)pent-3-enoic acid (CID 118281602) is (Z)-2-methylidene-4-(propan-2-ylideneamino)pent-3-enoic acid.
What is the SMILES notation for (Z)-2-methylidene-4-(propan-2-ylideneamino)pent-3-enoic acid?
The canonical SMILES for (Z)-2-methylidene-4-(propan-2-ylideneamino)pent-3-enoic acid is C=C(/C=C(/C)N=C(C)C)C(=O)O.
What is the InChIKey of (Z)-2-methylidene-4-(propan-2-ylideneamino)pent-3-enoic acid?
The InChIKey is ZNRVVMQBZPAYRM-YVMONPNESA-N. The full InChI is InChI=1S/C9H13NO2/c1-6(2)10-8(4)5-7(3)9(11)12/h5H,3H2,1-2,4H3,(H,11,12)/b8-5-.
What are the key properties of (Z)-2-methylidene-4-(propan-2-ylideneamino)pent-3-enoic acid?
(Z)-2-methylidene-4-(propan-2-ylideneamino)pent-3-enoic acid has a molecular weight of 167.21 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methylidene-4-(propan-2-ylideneamino)pent-3-enoic acid is sourced from PubChem (CID 118281602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).