6-(dimethylamino)-2-methylhex-2-enoic acid;3-(dimethylamino)propyl 2-methylprop-2-enoate

C18H34N2O4 — CID 158407090

IUPAC6-(dimethylamino)-2-methylhex-2-enoic acid;3-(dimethylamino)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCN(C)C.CC(=CCCCN(C)C)C(=O)O
InChIInChI=1S/2C9H17NO2/c1-8(2)9(11)12-7-5-6-10(3)4;1-8(9(11)12)6-4-5-7-10(2)3/h1,5-7H2,2-4H3;6H,4-5,7H2,1-3H3,(H,11,12)
InChIKeyGYVJMQNTUKGVES-UHFFFAOYSA-N
MW342.48 g/mol
LogP2.42
Rot. Bonds10

About 6-(dimethylamino)-2-methylhex-2-enoic acid;3-(dimethylamino)propyl 2-methylprop-2-enoate

6-(dimethylamino)-2-methylhex-2-enoic acid;3-(dimethylamino)propyl 2-methylprop-2-enoate (PubChem CID 158407090) has the molecular formula C18H34N2O4 and a molecular weight of 342.48 g/mol. Its IUPAC name is 6-(dimethylamino)-2-methylhex-2-enoic acid;3-(dimethylamino)propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-(dimethylamino)-2-methylhex-2-enoic acid;3-(dimethylamino)propyl 2-methylprop-2-enoate
PubChem CID158407090
Molecular FormulaC18H34N2O4
Molecular Weight342.48 g/mol
Exact Mass342.25
IUPAC Name6-(dimethylamino)-2-methylhex-2-enoic acid;3-(dimethylamino)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCN(C)C.CC(=CCCCN(C)C)C(=O)O
InChIInChI=1S/2C9H17NO2/c1-8(2)9(11)12-7-5-6-10(3)4;1-8(9(11)12)6-4-5-7-10(2)3/h1,5-7H2,2-4H3;6H,4-5,7H2,1-3H3,(H,11,12)
InChIKeyGYVJMQNTUKGVES-UHFFFAOYSA-N
XLogP2.42
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-methylhex-2-enoic acid;3-(dimethylamino)propyl 2-methylprop-2-enoate?
The IUPAC name of 6-(dimethylamino)-2-methylhex-2-enoic acid;3-(dimethylamino)propyl 2-methylprop-2-enoate (CID 158407090) is 6-(dimethylamino)-2-methylhex-2-enoic acid;3-(dimethylamino)propyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-(dimethylamino)-2-methylhex-2-enoic acid;3-(dimethylamino)propyl 2-methylprop-2-enoate?
The canonical SMILES for 6-(dimethylamino)-2-methylhex-2-enoic acid;3-(dimethylamino)propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCN(C)C.CC(=CCCCN(C)C)C(=O)O.
What is the InChIKey of 6-(dimethylamino)-2-methylhex-2-enoic acid;3-(dimethylamino)propyl 2-methylprop-2-enoate?
The InChIKey is GYVJMQNTUKGVES-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H17NO2/c1-8(2)9(11)12-7-5-6-10(3)4;1-8(9(11)12)6-4-5-7-10(2)3/h1,5-7H2,2-4H3;6H,4-5,7H2,1-3H3,(H,11,12).
What are the key properties of 6-(dimethylamino)-2-methylhex-2-enoic acid;3-(dimethylamino)propyl 2-methylprop-2-enoate?
6-(dimethylamino)-2-methylhex-2-enoic acid;3-(dimethylamino)propyl 2-methylprop-2-enoate has a molecular weight of 342.48 g/mol, XLogP of 2.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-methylhex-2-enoic acid;3-(dimethylamino)propyl 2-methylprop-2-enoate is sourced from PubChem (CID 158407090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).