(Z,2E)-2-ethylidene-5-imino-3-methylhex-3-enal

C9H13NO — CID 146288826

IUPAC(Z,2E)-2-ethylidene-5-imino-3-methylhex-3-enal
SMILES[H]/N=C(C)/C=C(C)\C(C=O)=C/C
InChIInChI=1S/C9H13NO/c1-4-9(6-11)7(2)5-8(3)10/h4-6,10H,1-3H3/b7-5-,9-4-,10-8+
InChIKeyPIIUNKSERZMXRF-FZILYWGZSA-N
MW151.21 g/mol
LogP2.12
Rot. Bonds3

About (Z,2E)-2-ethylidene-5-imino-3-methylhex-3-enal

(Z,2E)-2-ethylidene-5-imino-3-methylhex-3-enal (PubChem CID 146288826) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (Z,2E)-2-ethylidene-5-imino-3-methylhex-3-enal.

Molecular Properties

Compound Name(Z,2E)-2-ethylidene-5-imino-3-methylhex-3-enal
PubChem CID146288826
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(Z,2E)-2-ethylidene-5-imino-3-methylhex-3-enal
SMILES[H]/N=C(C)/C=C(C)\C(C=O)=C/C
InChIInChI=1S/C9H13NO/c1-4-9(6-11)7(2)5-8(3)10/h4-6,10H,1-3H3/b7-5-,9-4-,10-8+
InChIKeyPIIUNKSERZMXRF-FZILYWGZSA-N
XLogP2.12
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,2E)-2-ethylidene-5-imino-3-methylhex-3-enal?
The IUPAC name of (Z,2E)-2-ethylidene-5-imino-3-methylhex-3-enal (CID 146288826) is (Z,2E)-2-ethylidene-5-imino-3-methylhex-3-enal.
What is the SMILES notation for (Z,2E)-2-ethylidene-5-imino-3-methylhex-3-enal?
The canonical SMILES for (Z,2E)-2-ethylidene-5-imino-3-methylhex-3-enal is [H]/N=C(C)/C=C(C)\C(C=O)=C/C.
What is the InChIKey of (Z,2E)-2-ethylidene-5-imino-3-methylhex-3-enal?
The InChIKey is PIIUNKSERZMXRF-FZILYWGZSA-N. The full InChI is InChI=1S/C9H13NO/c1-4-9(6-11)7(2)5-8(3)10/h4-6,10H,1-3H3/b7-5-,9-4-,10-8+.
What are the key properties of (Z,2E)-2-ethylidene-5-imino-3-methylhex-3-enal?
(Z,2E)-2-ethylidene-5-imino-3-methylhex-3-enal has a molecular weight of 151.21 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-ethylidene-5-imino-3-methylhex-3-enal is sourced from PubChem (CID 146288826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).