4-[1-(2-tert-butyl-2-hept-2-en-4-ylcyclobutyl)-1-propoxyethyl]-N-ethyl-5,7,9-trimethylundecan-3-amine

C36H71NO — CID 90694386

IUPAC4-[1-(2-tert-butyl-2-hept-2-en-4-ylcyclobutyl)-1-propoxyethyl]-N-ethyl-5,7,9-trimethylundecan-3-amine
SMILESCC=CC(CCC)C1(C(C)(C)C)CCC1C(C)(OCCC)C(C(C)CC(C)CC(C)CC)C(CC)NCC
InChIInChI=1S/C36H71NO/c1-14-20-30(21-15-2)36(34(10,11)12)23-22-32(36)35(13,38-24-16-3)33(31(18-5)37-19-6)29(9)26-28(8)25-27(7)17-4/h14,20,27-33,37H,15-19,21-26H2,1-13H3
InChIKeyYBNSRSNDNXKWCW-UHFFFAOYSA-N
MW533.97 g/mol
LogP10.71
Rot. Bonds19

About 4-[1-(2-tert-butyl-2-hept-2-en-4-ylcyclobutyl)-1-propoxyethyl]-N-ethyl-5,7,9-trimethylundecan-3-amine

4-[1-(2-tert-butyl-2-hept-2-en-4-ylcyclobutyl)-1-propoxyethyl]-N-ethyl-5,7,9-trimethylundecan-3-amine (PubChem CID 90694386) has the molecular formula C36H71NO and a molecular weight of 533.97 g/mol. Its IUPAC name is 4-[1-(2-tert-butyl-2-hept-2-en-4-ylcyclobutyl)-1-propoxyethyl]-N-ethyl-5,7,9-trimethylundecan-3-amine.

Molecular Properties

Compound Name4-[1-(2-tert-butyl-2-hept-2-en-4-ylcyclobutyl)-1-propoxyethyl]-N-ethyl-5,7,9-trimethylundecan-3-amine
PubChem CID90694386
Molecular FormulaC36H71NO
Molecular Weight533.97 g/mol
Exact Mass533.55
IUPAC Name4-[1-(2-tert-butyl-2-hept-2-en-4-ylcyclobutyl)-1-propoxyethyl]-N-ethyl-5,7,9-trimethylundecan-3-amine
SMILESCC=CC(CCC)C1(C(C)(C)C)CCC1C(C)(OCCC)C(C(C)CC(C)CC(C)CC)C(CC)NCC
InChIInChI=1S/C36H71NO/c1-14-20-30(21-15-2)36(34(10,11)12)23-22-32(36)35(13,38-24-16-3)33(31(18-5)37-19-6)29(9)26-28(8)25-27(7)17-4/h14,20,27-33,37H,15-19,21-26H2,1-13H3
InChIKeyYBNSRSNDNXKWCW-UHFFFAOYSA-N
XLogP10.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.97
LogP ≤ 510.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-tert-butyl-2-hept-2-en-4-ylcyclobutyl)-1-propoxyethyl]-N-ethyl-5,7,9-trimethylundecan-3-amine?
The IUPAC name of 4-[1-(2-tert-butyl-2-hept-2-en-4-ylcyclobutyl)-1-propoxyethyl]-N-ethyl-5,7,9-trimethylundecan-3-amine (CID 90694386) is 4-[1-(2-tert-butyl-2-hept-2-en-4-ylcyclobutyl)-1-propoxyethyl]-N-ethyl-5,7,9-trimethylundecan-3-amine.
What is the SMILES notation for 4-[1-(2-tert-butyl-2-hept-2-en-4-ylcyclobutyl)-1-propoxyethyl]-N-ethyl-5,7,9-trimethylundecan-3-amine?
The canonical SMILES for 4-[1-(2-tert-butyl-2-hept-2-en-4-ylcyclobutyl)-1-propoxyethyl]-N-ethyl-5,7,9-trimethylundecan-3-amine is CC=CC(CCC)C1(C(C)(C)C)CCC1C(C)(OCCC)C(C(C)CC(C)CC(C)CC)C(CC)NCC.
What is the InChIKey of 4-[1-(2-tert-butyl-2-hept-2-en-4-ylcyclobutyl)-1-propoxyethyl]-N-ethyl-5,7,9-trimethylundecan-3-amine?
The InChIKey is YBNSRSNDNXKWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71NO/c1-14-20-30(21-15-2)36(34(10,11)12)23-22-32(36)35(13,38-24-16-3)33(31(18-5)37-19-6)29(9)26-28(8)25-27(7)17-4/h14,20,27-33,37H,15-19,21-26H2,1-13H3.
What are the key properties of 4-[1-(2-tert-butyl-2-hept-2-en-4-ylcyclobutyl)-1-propoxyethyl]-N-ethyl-5,7,9-trimethylundecan-3-amine?
4-[1-(2-tert-butyl-2-hept-2-en-4-ylcyclobutyl)-1-propoxyethyl]-N-ethyl-5,7,9-trimethylundecan-3-amine has a molecular weight of 533.97 g/mol, XLogP of 10.71, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-tert-butyl-2-hept-2-en-4-ylcyclobutyl)-1-propoxyethyl]-N-ethyl-5,7,9-trimethylundecan-3-amine is sourced from PubChem (CID 90694386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).