hexyl 5-(dimethylamino)-2-methylpent-2-enoate

C14H27NO2 — CID 174703515

IUPAChexyl 5-(dimethylamino)-2-methylpent-2-enoate
SMILESCCCCCCOC(=O)C(C)=CCCN(C)C
InChIInChI=1S/C14H27NO2/c1-5-6-7-8-12-17-14(16)13(2)10-9-11-15(3)4/h10H,5-9,11-12H2,1-4H3
InChIKeyWIJZALNZEZYUMQ-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.01
Rot. Bonds9

About hexyl 5-(dimethylamino)-2-methylpent-2-enoate

hexyl 5-(dimethylamino)-2-methylpent-2-enoate (PubChem CID 174703515) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is hexyl 5-(dimethylamino)-2-methylpent-2-enoate.

Molecular Properties

Compound Namehexyl 5-(dimethylamino)-2-methylpent-2-enoate
PubChem CID174703515
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Namehexyl 5-(dimethylamino)-2-methylpent-2-enoate
SMILESCCCCCCOC(=O)C(C)=CCCN(C)C
InChIInChI=1S/C14H27NO2/c1-5-6-7-8-12-17-14(16)13(2)10-9-11-15(3)4/h10H,5-9,11-12H2,1-4H3
InChIKeyWIJZALNZEZYUMQ-UHFFFAOYSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 hexyl 5-(dimethylamino)-2-methylpent-2-enoate?
The IUPAC name of hexyl 5-(dimethylamino)-2-methylpent-2-enoate (CID 174703515) is hexyl 5-(dimethylamino)-2-methylpent-2-enoate.
What is the SMILES notation for hexyl 5-(dimethylamino)-2-methylpent-2-enoate?
The canonical SMILES for hexyl 5-(dimethylamino)-2-methylpent-2-enoate is CCCCCCOC(=O)C(C)=CCCN(C)C.
What is the InChIKey of hexyl 5-(dimethylamino)-2-methylpent-2-enoate?
The InChIKey is WIJZALNZEZYUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-5-6-7-8-12-17-14(16)13(2)10-9-11-15(3)4/h10H,5-9,11-12H2,1-4H3.
What are the key properties of hexyl 5-(dimethylamino)-2-methylpent-2-enoate?
hexyl 5-(dimethylamino)-2-methylpent-2-enoate has a molecular weight of 241.37 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 5-(dimethylamino)-2-methylpent-2-enoate is sourced from PubChem (CID 174703515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).