N-[3-[4-ethyl-2-[5-(2-ethylidene-1-methylcyclopropyl)pentyl]heptoxy]but-2-enyl]-4-methylnonan-1-amine

C34H65NO — CID 91494092

IUPACN-[3-[4-ethyl-2-[5-(2-ethylidene-1-methylcyclopropyl)pentyl]heptoxy]but-2-enyl]-4-methylnonan-1-amine
SMILESCC=C1CC1(C)CCCCCC(COC(C)=CCNCCCC(C)CCCCC)CC(CC)CCC
InChIInChI=1S/C34H65NO/c1-8-12-14-19-29(5)20-17-24-35-25-22-30(6)36-28-32(26-31(10-3)18-9-2)21-15-13-16-23-34(7)27-33(34)11-4/h11,22,29,31-32,35H,8-10,12-21,23-28H2,1-7H3
InChIKeyYNTXZLMYHIWQPP-UHFFFAOYSA-N
MW503.90 g/mol
LogP10.63
Rot. Bonds24

About N-[3-[4-ethyl-2-[5-(2-ethylidene-1-methylcyclopropyl)pentyl]heptoxy]but-2-enyl]-4-methylnonan-1-amine

N-[3-[4-ethyl-2-[5-(2-ethylidene-1-methylcyclopropyl)pentyl]heptoxy]but-2-enyl]-4-methylnonan-1-amine (PubChem CID 91494092) has the molecular formula C34H65NO and a molecular weight of 503.90 g/mol. Its IUPAC name is N-[3-[4-ethyl-2-[5-(2-ethylidene-1-methylcyclopropyl)pentyl]heptoxy]but-2-enyl]-4-methylnonan-1-amine.

Molecular Properties

Compound NameN-[3-[4-ethyl-2-[5-(2-ethylidene-1-methylcyclopropyl)pentyl]heptoxy]but-2-enyl]-4-methylnonan-1-amine
PubChem CID91494092
Molecular FormulaC34H65NO
Molecular Weight503.90 g/mol
Exact Mass503.51
IUPAC NameN-[3-[4-ethyl-2-[5-(2-ethylidene-1-methylcyclopropyl)pentyl]heptoxy]but-2-enyl]-4-methylnonan-1-amine
SMILESCC=C1CC1(C)CCCCCC(COC(C)=CCNCCCC(C)CCCCC)CC(CC)CCC
InChIInChI=1S/C34H65NO/c1-8-12-14-19-29(5)20-17-24-35-25-22-30(6)36-28-32(26-31(10-3)18-9-2)21-15-13-16-23-34(7)27-33(34)11-4/h11,22,29,31-32,35H,8-10,12-21,23-28H2,1-7H3
InChIKeyYNTXZLMYHIWQPP-UHFFFAOYSA-N
XLogP10.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.90
LogP ≤ 510.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-ethyl-2-[5-(2-ethylidene-1-methylcyclopropyl)pentyl]heptoxy]but-2-enyl]-4-methylnonan-1-amine?
The IUPAC name of N-[3-[4-ethyl-2-[5-(2-ethylidene-1-methylcyclopropyl)pentyl]heptoxy]but-2-enyl]-4-methylnonan-1-amine (CID 91494092) is N-[3-[4-ethyl-2-[5-(2-ethylidene-1-methylcyclopropyl)pentyl]heptoxy]but-2-enyl]-4-methylnonan-1-amine.
What is the SMILES notation for N-[3-[4-ethyl-2-[5-(2-ethylidene-1-methylcyclopropyl)pentyl]heptoxy]but-2-enyl]-4-methylnonan-1-amine?
The canonical SMILES for N-[3-[4-ethyl-2-[5-(2-ethylidene-1-methylcyclopropyl)pentyl]heptoxy]but-2-enyl]-4-methylnonan-1-amine is CC=C1CC1(C)CCCCCC(COC(C)=CCNCCCC(C)CCCCC)CC(CC)CCC.
What is the InChIKey of N-[3-[4-ethyl-2-[5-(2-ethylidene-1-methylcyclopropyl)pentyl]heptoxy]but-2-enyl]-4-methylnonan-1-amine?
The InChIKey is YNTXZLMYHIWQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65NO/c1-8-12-14-19-29(5)20-17-24-35-25-22-30(6)36-28-32(26-31(10-3)18-9-2)21-15-13-16-23-34(7)27-33(34)11-4/h11,22,29,31-32,35H,8-10,12-21,23-28H2,1-7H3.
What are the key properties of N-[3-[4-ethyl-2-[5-(2-ethylidene-1-methylcyclopropyl)pentyl]heptoxy]but-2-enyl]-4-methylnonan-1-amine?
N-[3-[4-ethyl-2-[5-(2-ethylidene-1-methylcyclopropyl)pentyl]heptoxy]but-2-enyl]-4-methylnonan-1-amine has a molecular weight of 503.90 g/mol, XLogP of 10.63, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-ethyl-2-[5-(2-ethylidene-1-methylcyclopropyl)pentyl]heptoxy]but-2-enyl]-4-methylnonan-1-amine is sourced from PubChem (CID 91494092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).