N-(8-cyclobutylideneoctyl)-8-heptadecan-9-yloxyoctan-1-amine;1-methoxy-2-methylheptane

C46H93NO2 — CID 168924603

IUPACN-(8-cyclobutylideneoctyl)-8-heptadecan-9-yloxyoctan-1-amine;1-methoxy-2-methylheptane
SMILESCCCCCC(C)COC.CCCCCCCCC(CCCCCCCC)OCCCCCCCCNCCCCCCCC=C1CCC1
InChIInChI=1S/C37H73NO.C9H20O/c1-3-5-7-9-16-22-31-37(32-23-17-10-8-6-4-2)39-35-26-20-14-13-19-25-34-38-33-24-18-12-11-15-21-28-36-29-27-30-36;1-4-5-6-7-9(2)8-10-3/h28,37-38H,3-27,29-35H2,1-2H3;9H,4-8H2,1-3H3
InChIKeyXKTCUEBEQLZLDV-UHFFFAOYSA-N
MW692.25 g/mol
LogP15.10
Rot. Bonds38

About N-(8-cyclobutylideneoctyl)-8-heptadecan-9-yloxyoctan-1-amine;1-methoxy-2-methylheptane

N-(8-cyclobutylideneoctyl)-8-heptadecan-9-yloxyoctan-1-amine;1-methoxy-2-methylheptane (PubChem CID 168924603) has the molecular formula C46H93NO2 and a molecular weight of 692.25 g/mol. Its IUPAC name is N-(8-cyclobutylideneoctyl)-8-heptadecan-9-yloxyoctan-1-amine;1-methoxy-2-methylheptane.

Molecular Properties

Compound NameN-(8-cyclobutylideneoctyl)-8-heptadecan-9-yloxyoctan-1-amine;1-methoxy-2-methylheptane
PubChem CID168924603
Molecular FormulaC46H93NO2
Molecular Weight692.25 g/mol
Exact Mass691.72
IUPAC NameN-(8-cyclobutylideneoctyl)-8-heptadecan-9-yloxyoctan-1-amine;1-methoxy-2-methylheptane
SMILESCCCCCC(C)COC.CCCCCCCCC(CCCCCCCC)OCCCCCCCCNCCCCCCCC=C1CCC1
InChIInChI=1S/C37H73NO.C9H20O/c1-3-5-7-9-16-22-31-37(32-23-17-10-8-6-4-2)39-35-26-20-14-13-19-25-34-38-33-24-18-12-11-15-21-28-36-29-27-30-36;1-4-5-6-7-9(2)8-10-3/h28,37-38H,3-27,29-35H2,1-2H3;9H,4-8H2,1-3H3
InChIKeyXKTCUEBEQLZLDV-UHFFFAOYSA-N
XLogP15.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.25
LogP ≤ 515.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(8-cyclobutylideneoctyl)-8-heptadecan-9-yloxyoctan-1-amine;1-methoxy-2-methylheptane with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine
CID 87174254
(13Z,16Z)-N-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]docosa-13,16-dien-1-amine
CID 118478379
6-[(11Z,14Z)-2-methoxyicosa-11,14-dienoxy]-N,5-dimethylhexan-1-amine
CID 131967759
N-(8-decan-2-yloxynon-8-enyl)-11-octylnonadecan-1-amine
CID 132156682
N-(8-heptadecan-9-yloxynon-8-enyl)-10-methyl-8-methylideneoctadecan-1-amine
CID 153552012
8-methylidene-N-[8-(2-octyldecoxy)octyl]octadecan-1-amine
CID 156043475
N-(8-decan-2-yloxynon-8-enyl)-8-methylidene-10-octyloctadecan-1-amine
CID 156315785
(Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine
CID 163970162
N-methyl-3-[[(Z)-octadec-9-enoxy]methyl]tridecan-1-amine
CID 170097284
1-(cyclohexen-1-yl)-2-(3-ethoxycyclobutyl)-N-ethylethanamine
CID 103163059
N-[1-(cyclohexen-1-yl)-2-(3-ethoxycyclobutyl)ethyl]propan-1-amine
CID 103163061
N-[1-(cyclopenten-1-yl)-2-(3-ethoxycyclobutyl)ethyl]propan-1-amine
CID 103163069

Frequently Asked Questions

What is the IUPAC name of N-(8-cyclobutylideneoctyl)-8-heptadecan-9-yloxyoctan-1-amine;1-methoxy-2-methylheptane?
The IUPAC name of N-(8-cyclobutylideneoctyl)-8-heptadecan-9-yloxyoctan-1-amine;1-methoxy-2-methylheptane (CID 168924603) is N-(8-cyclobutylideneoctyl)-8-heptadecan-9-yloxyoctan-1-amine;1-methoxy-2-methylheptane.
What is the SMILES notation for N-(8-cyclobutylideneoctyl)-8-heptadecan-9-yloxyoctan-1-amine;1-methoxy-2-methylheptane?
The canonical SMILES for N-(8-cyclobutylideneoctyl)-8-heptadecan-9-yloxyoctan-1-amine;1-methoxy-2-methylheptane is CCCCCC(C)COC.CCCCCCCCC(CCCCCCCC)OCCCCCCCCNCCCCCCCC=C1CCC1.
What is the InChIKey of N-(8-cyclobutylideneoctyl)-8-heptadecan-9-yloxyoctan-1-amine;1-methoxy-2-methylheptane?
The InChIKey is XKTCUEBEQLZLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73NO.C9H20O/c1-3-5-7-9-16-22-31-37(32-23-17-10-8-6-4-2)39-35-26-20-14-13-19-25-34-38-33-24-18-12-11-15-21-28-36-29-27-30-36;1-4-5-6-7-9(2)8-10-3/h28,37-38H,3-27,29-35H2,1-2H3;9H,4-8H2,1-3H3.
What are the key properties of N-(8-cyclobutylideneoctyl)-8-heptadecan-9-yloxyoctan-1-amine;1-methoxy-2-methylheptane?
N-(8-cyclobutylideneoctyl)-8-heptadecan-9-yloxyoctan-1-amine;1-methoxy-2-methylheptane has a molecular weight of 692.25 g/mol, XLogP of 15.10, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-cyclobutylideneoctyl)-8-heptadecan-9-yloxyoctan-1-amine;1-methoxy-2-methylheptane is sourced from PubChem (CID 168924603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).