N,N-dimethyl-2-[2-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]ethoxy]ethanamine

C16H29NO2 — CID 139502135

IUPACN,N-dimethyl-2-[2-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]ethoxy]ethanamine
SMILESC=CC(=C)CC/C=C(\C)COCCOCCN(C)C
InChIInChI=1S/C16H29NO2/c1-6-15(2)8-7-9-16(3)14-19-13-12-18-11-10-17(4)5/h6,9H,1-2,7-8,10-14H2,3-5H3/b16-9+
InChIKeyKLPJXRMRQAGZLK-CXUHLZMHSA-N
MW267.41 g/mol
LogP3.05
Rot. Bonds12

About N,N-dimethyl-2-[2-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]ethoxy]ethanamine

N,N-dimethyl-2-[2-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]ethoxy]ethanamine (PubChem CID 139502135) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]ethoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]ethoxy]ethanamine
PubChem CID139502135
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC NameN,N-dimethyl-2-[2-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]ethoxy]ethanamine
SMILESC=CC(=C)CC/C=C(\C)COCCOCCN(C)C
InChIInChI=1S/C16H29NO2/c1-6-15(2)8-7-9-16(3)14-19-13-12-18-11-10-17(4)5/h6,9H,1-2,7-8,10-14H2,3-5H3/b16-9+
InChIKeyKLPJXRMRQAGZLK-CXUHLZMHSA-N
XLogP3.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]ethoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[2-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]ethoxy]ethanamine (CID 139502135) is N,N-dimethyl-2-[2-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]ethoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[2-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]ethoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[2-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]ethoxy]ethanamine is C=CC(=C)CC/C=C(\C)COCCOCCN(C)C.
What is the InChIKey of N,N-dimethyl-2-[2-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]ethoxy]ethanamine?
The InChIKey is KLPJXRMRQAGZLK-CXUHLZMHSA-N. The full InChI is InChI=1S/C16H29NO2/c1-6-15(2)8-7-9-16(3)14-19-13-12-18-11-10-17(4)5/h6,9H,1-2,7-8,10-14H2,3-5H3/b16-9+.
What are the key properties of N,N-dimethyl-2-[2-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]ethoxy]ethanamine?
N,N-dimethyl-2-[2-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]ethoxy]ethanamine has a molecular weight of 267.41 g/mol, XLogP of 3.05, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]ethoxy]ethanamine is sourced from PubChem (CID 139502135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).