(E)-4-(dimethylamino)-4-ethyl-2,5-dimethylhept-2-enoic acid

C13H25NO2 — CID 23174822

IUPAC(E)-4-(dimethylamino)-4-ethyl-2,5-dimethylhept-2-enoic acid
SMILESCCC(C)C(/C=C(\C)C(=O)O)(CC)N(C)C
InChIInChI=1S/C13H25NO2/c1-7-11(4)13(8-2,14(5)6)9-10(3)12(15)16/h9,11H,7-8H2,1-6H3,(H,15,16)/b10-9+
InChIKeyHDKQOUKWCORDNB-MDZDMXLPSA-N
MW227.35 g/mol
LogP2.77
Rot. Bonds6

About (E)-4-(dimethylamino)-4-ethyl-2,5-dimethylhept-2-enoic acid

(E)-4-(dimethylamino)-4-ethyl-2,5-dimethylhept-2-enoic acid (PubChem CID 23174822) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-4-ethyl-2,5-dimethylhept-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-4-ethyl-2,5-dimethylhept-2-enoic acid
PubChem CID23174822
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(E)-4-(dimethylamino)-4-ethyl-2,5-dimethylhept-2-enoic acid
SMILESCCC(C)C(/C=C(\C)C(=O)O)(CC)N(C)C
InChIInChI=1S/C13H25NO2/c1-7-11(4)13(8-2,14(5)6)9-10(3)12(15)16/h9,11H,7-8H2,1-6H3,(H,15,16)/b10-9+
InChIKeyHDKQOUKWCORDNB-MDZDMXLPSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-4-ethyl-2,5-dimethylhept-2-enoic acid?
The IUPAC name of (E)-4-(dimethylamino)-4-ethyl-2,5-dimethylhept-2-enoic acid (CID 23174822) is (E)-4-(dimethylamino)-4-ethyl-2,5-dimethylhept-2-enoic acid.
What is the SMILES notation for (E)-4-(dimethylamino)-4-ethyl-2,5-dimethylhept-2-enoic acid?
The canonical SMILES for (E)-4-(dimethylamino)-4-ethyl-2,5-dimethylhept-2-enoic acid is CCC(C)C(/C=C(\C)C(=O)O)(CC)N(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-4-ethyl-2,5-dimethylhept-2-enoic acid?
The InChIKey is HDKQOUKWCORDNB-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H25NO2/c1-7-11(4)13(8-2,14(5)6)9-10(3)12(15)16/h9,11H,7-8H2,1-6H3,(H,15,16)/b10-9+.
What are the key properties of (E)-4-(dimethylamino)-4-ethyl-2,5-dimethylhept-2-enoic acid?
(E)-4-(dimethylamino)-4-ethyl-2,5-dimethylhept-2-enoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-4-ethyl-2,5-dimethylhept-2-enoic acid is sourced from PubChem (CID 23174822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).