(1S)-1-[6-[2-(3,7-dimethyloct-6-enoxy)-1,2-dimethylcyclopropyl]-3-methylhexoxy]ethanamine

C24H47NO2 — CID 156806919

IUPAC(1S)-1-[6-[2-(3,7-dimethyloct-6-enoxy)-1,2-dimethylcyclopropyl]-3-methylhexoxy]ethanamine
SMILESCC(C)=CCCC(C)CCOC1(C)CC1(C)CCCC(C)CCO[C@@H](C)N
InChIInChI=1S/C24H47NO2/c1-19(2)10-8-11-20(3)14-17-27-24(7)18-23(24,6)15-9-12-21(4)13-16-26-22(5)25/h10,20-22H,8-9,11-18,25H2,1-7H3/t20?,21?,22-,23?,24?/m0/s1
InChIKeyCHSUQEATJNUCRR-NCYNLMRGSA-N
MW381.65 g/mol
LogP6.46
Rot. Bonds15

About (1S)-1-[6-[2-(3,7-dimethyloct-6-enoxy)-1,2-dimethylcyclopropyl]-3-methylhexoxy]ethanamine

(1S)-1-[6-[2-(3,7-dimethyloct-6-enoxy)-1,2-dimethylcyclopropyl]-3-methylhexoxy]ethanamine (PubChem CID 156806919) has the molecular formula C24H47NO2 and a molecular weight of 381.65 g/mol. Its IUPAC name is (1S)-1-[6-[2-(3,7-dimethyloct-6-enoxy)-1,2-dimethylcyclopropyl]-3-methylhexoxy]ethanamine.

Molecular Properties

Compound Name(1S)-1-[6-[2-(3,7-dimethyloct-6-enoxy)-1,2-dimethylcyclopropyl]-3-methylhexoxy]ethanamine
PubChem CID156806919
Molecular FormulaC24H47NO2
Molecular Weight381.65 g/mol
Exact Mass381.36
IUPAC Name(1S)-1-[6-[2-(3,7-dimethyloct-6-enoxy)-1,2-dimethylcyclopropyl]-3-methylhexoxy]ethanamine
SMILESCC(C)=CCCC(C)CCOC1(C)CC1(C)CCCC(C)CCO[C@@H](C)N
InChIInChI=1S/C24H47NO2/c1-19(2)10-8-11-20(3)14-17-27-24(7)18-23(24,6)15-9-12-21(4)13-16-26-22(5)25/h10,20-22H,8-9,11-18,25H2,1-7H3/t20?,21?,22-,23?,24?/m0/s1
InChIKeyCHSUQEATJNUCRR-NCYNLMRGSA-N
XLogP6.46
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-Diethyl-1-methylcyclohex-2-en-1-yl)-1-ethoxypropan-1-amine
CID 123165644
1-[6-[2-(5,9-Dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-1-amine
CID 166673577
2-[8-(3,7-Dimethyloct-6-enoxy)-3,7,7,8-tetramethylnonoxy]-3-methylbutan-2-amine
CID 166673784
2-[6-[2-(5,9-Dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-2-amine
CID 166674115

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[2-(3,7-dimethyloct-6-enoxy)-1,2-dimethylcyclopropyl]-3-methylhexoxy]ethanamine?
The IUPAC name of (1S)-1-[6-[2-(3,7-dimethyloct-6-enoxy)-1,2-dimethylcyclopropyl]-3-methylhexoxy]ethanamine (CID 156806919) is (1S)-1-[6-[2-(3,7-dimethyloct-6-enoxy)-1,2-dimethylcyclopropyl]-3-methylhexoxy]ethanamine.
What is the SMILES notation for (1S)-1-[6-[2-(3,7-dimethyloct-6-enoxy)-1,2-dimethylcyclopropyl]-3-methylhexoxy]ethanamine?
The canonical SMILES for (1S)-1-[6-[2-(3,7-dimethyloct-6-enoxy)-1,2-dimethylcyclopropyl]-3-methylhexoxy]ethanamine is CC(C)=CCCC(C)CCOC1(C)CC1(C)CCCC(C)CCO[C@@H](C)N.
What is the InChIKey of (1S)-1-[6-[2-(3,7-dimethyloct-6-enoxy)-1,2-dimethylcyclopropyl]-3-methylhexoxy]ethanamine?
The InChIKey is CHSUQEATJNUCRR-NCYNLMRGSA-N. The full InChI is InChI=1S/C24H47NO2/c1-19(2)10-8-11-20(3)14-17-27-24(7)18-23(24,6)15-9-12-21(4)13-16-26-22(5)25/h10,20-22H,8-9,11-18,25H2,1-7H3/t20?,21?,22-,23?,24?/m0/s1.
What are the key properties of (1S)-1-[6-[2-(3,7-dimethyloct-6-enoxy)-1,2-dimethylcyclopropyl]-3-methylhexoxy]ethanamine?
(1S)-1-[6-[2-(3,7-dimethyloct-6-enoxy)-1,2-dimethylcyclopropyl]-3-methylhexoxy]ethanamine has a molecular weight of 381.65 g/mol, XLogP of 6.46, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[2-(3,7-dimethyloct-6-enoxy)-1,2-dimethylcyclopropyl]-3-methylhexoxy]ethanamine is sourced from PubChem (CID 156806919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).