3-ethenyl-14-methyl-N-pentoxy-3-undecylheptadec-14-en-1-amine

C36H71NO — CID 166852743

IUPAC3-ethenyl-14-methyl-N-pentoxy-3-undecylheptadec-14-en-1-amine
SMILESC=CC(CCCCCCCCCCC)(CCCCCCCCCCC(C)=CCC)CCNOCCCCC
InChIInChI=1S/C36H71NO/c1-6-10-12-13-14-16-19-22-25-30-36(9-4,32-33-37-38-34-27-11-7-2)31-26-23-20-17-15-18-21-24-29-35(5)28-8-3/h9,28,37H,4,6-8,10-27,29-34H2,1-3,5H3
InChIKeyPKASCCQCPSEJHA-UHFFFAOYSA-N
MW533.97 g/mol
LogP12.44
Rot. Bonds31

About 3-ethenyl-14-methyl-N-pentoxy-3-undecylheptadec-14-en-1-amine

3-ethenyl-14-methyl-N-pentoxy-3-undecylheptadec-14-en-1-amine (PubChem CID 166852743) has the molecular formula C36H71NO and a molecular weight of 533.97 g/mol. Its IUPAC name is 3-ethenyl-14-methyl-N-pentoxy-3-undecylheptadec-14-en-1-amine.

Molecular Properties

Compound Name3-ethenyl-14-methyl-N-pentoxy-3-undecylheptadec-14-en-1-amine
PubChem CID166852743
Molecular FormulaC36H71NO
Molecular Weight533.97 g/mol
Exact Mass533.55
IUPAC Name3-ethenyl-14-methyl-N-pentoxy-3-undecylheptadec-14-en-1-amine
SMILESC=CC(CCCCCCCCCCC)(CCCCCCCCCCC(C)=CCC)CCNOCCCCC
InChIInChI=1S/C36H71NO/c1-6-10-12-13-14-16-19-22-25-30-36(9-4,32-33-37-38-34-27-11-7-2)31-26-23-20-17-15-18-21-24-29-35(5)28-8-3/h9,28,37H,4,6-8,10-27,29-34H2,1-3,5H3
InChIKeyPKASCCQCPSEJHA-UHFFFAOYSA-N
XLogP12.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.97
LogP ≤ 512.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methylheptadec-3-ene
CID 59169426
N-octadecoxypropan-1-amine
CID 18519352
4-methyloct-3-ene
CID 85445337
CID 174727700
CID 174727700
4,7,7-trimethyldodec-3-ene
CID 123515373
(4E)-5-methylundeca-1,4-diene
CID 11126649
1-ethoxy-4-methylundec-3-ene
CID 72800816
3,7-dimethyloctadeca-1,3,6-triene
CID 174988182
3-dodecoxy-N-tetradecoxypropan-1-amine
CID 87645164
N-butoxydecan-1-amine
CID 154317996
cyclopropane;N-dodecoxypropan-1-amine
CID 130367915
(E)-N-[2-(2-hydroxyethoxy)ethyl]-8-methylundec-8-enamide
CID 89264524

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-14-methyl-N-pentoxy-3-undecylheptadec-14-en-1-amine?
The IUPAC name of 3-ethenyl-14-methyl-N-pentoxy-3-undecylheptadec-14-en-1-amine (CID 166852743) is 3-ethenyl-14-methyl-N-pentoxy-3-undecylheptadec-14-en-1-amine.
What is the SMILES notation for 3-ethenyl-14-methyl-N-pentoxy-3-undecylheptadec-14-en-1-amine?
The canonical SMILES for 3-ethenyl-14-methyl-N-pentoxy-3-undecylheptadec-14-en-1-amine is C=CC(CCCCCCCCCCC)(CCCCCCCCCCC(C)=CCC)CCNOCCCCC.
What is the InChIKey of 3-ethenyl-14-methyl-N-pentoxy-3-undecylheptadec-14-en-1-amine?
The InChIKey is PKASCCQCPSEJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71NO/c1-6-10-12-13-14-16-19-22-25-30-36(9-4,32-33-37-38-34-27-11-7-2)31-26-23-20-17-15-18-21-24-29-35(5)28-8-3/h9,28,37H,4,6-8,10-27,29-34H2,1-3,5H3.
What are the key properties of 3-ethenyl-14-methyl-N-pentoxy-3-undecylheptadec-14-en-1-amine?
3-ethenyl-14-methyl-N-pentoxy-3-undecylheptadec-14-en-1-amine has a molecular weight of 533.97 g/mol, XLogP of 12.44, 31 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-14-methyl-N-pentoxy-3-undecylheptadec-14-en-1-amine is sourced from PubChem (CID 166852743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).