(2Z,3S)-2-(dimethylaminomethylidene)-3-methylpentanal

C9H17NO — CID 14746477

IUPAC(2Z,3S)-2-(dimethylaminomethylidene)-3-methylpentanal
SMILESCC[C@H](C)/C(C=O)=C/N(C)C
InChIInChI=1S/C9H17NO/c1-5-8(2)9(7-11)6-10(3)4/h6-8H,5H2,1-4H3/b9-6+/t8-/m0/s1
InChIKeyPBMQBOQMDZYCCY-CYXIBPNKSA-N
MW155.24 g/mol
LogP1.68
Rot. Bonds4

About (2Z,3S)-2-(dimethylaminomethylidene)-3-methylpentanal

(2Z,3S)-2-(dimethylaminomethylidene)-3-methylpentanal (PubChem CID 14746477) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (2Z,3S)-2-(dimethylaminomethylidene)-3-methylpentanal.

Molecular Properties

Compound Name(2Z,3S)-2-(dimethylaminomethylidene)-3-methylpentanal
PubChem CID14746477
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(2Z,3S)-2-(dimethylaminomethylidene)-3-methylpentanal
SMILESCC[C@H](C)/C(C=O)=C/N(C)C
InChIInChI=1S/C9H17NO/c1-5-8(2)9(7-11)6-10(3)4/h6-8H,5H2,1-4H3/b9-6+/t8-/m0/s1
InChIKeyPBMQBOQMDZYCCY-CYXIBPNKSA-N
XLogP1.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,3S)-2-(dimethylaminomethylidene)-3-methylpentanal?
The IUPAC name of (2Z,3S)-2-(dimethylaminomethylidene)-3-methylpentanal (CID 14746477) is (2Z,3S)-2-(dimethylaminomethylidene)-3-methylpentanal.
What is the SMILES notation for (2Z,3S)-2-(dimethylaminomethylidene)-3-methylpentanal?
The canonical SMILES for (2Z,3S)-2-(dimethylaminomethylidene)-3-methylpentanal is CC[C@H](C)/C(C=O)=C/N(C)C.
What is the InChIKey of (2Z,3S)-2-(dimethylaminomethylidene)-3-methylpentanal?
The InChIKey is PBMQBOQMDZYCCY-CYXIBPNKSA-N. The full InChI is InChI=1S/C9H17NO/c1-5-8(2)9(7-11)6-10(3)4/h6-8H,5H2,1-4H3/b9-6+/t8-/m0/s1.
What are the key properties of (2Z,3S)-2-(dimethylaminomethylidene)-3-methylpentanal?
(2Z,3S)-2-(dimethylaminomethylidene)-3-methylpentanal has a molecular weight of 155.24 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3S)-2-(dimethylaminomethylidene)-3-methylpentanal is sourced from PubChem (CID 14746477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).