(4R,5R)-4-ethyl-5-methylhept-1-ene;(3S,4R)-3-methyl-4-prop-2-enylpyrrolidine;(3S,4S)-1-methyl-4-prop-2-enylpyrrolidin-3-ol

C26H50N2O — CID 163712099

IUPAC(4R,5R)-4-ethyl-5-methylhept-1-ene;(3S,4R)-3-methyl-4-prop-2-enylpyrrolidine;(3S,4S)-1-methyl-4-prop-2-enylpyrrolidin-3-ol
SMILESC=CC[C@@H](CC)[C@H](C)CC.C=CC[C@H]1CN(C)C[C@H]1O.C=CC[C@H]1CNC[C@H]1C
InChIInChI=1S/C10H20.C8H15NO.C8H15N/c1-5-8-10(7-3)9(4)6-2;1-3-4-7-5-9(2)6-8(7)10;1-3-4-8-6-9-5-7(8)2/h5,9-10H,1,6-8H2,2-4H3;3,7-8,10H,1,4-6H2,2H3;3,7-9H,1,4-6H2,2H3/t9-,10-;2*7-,8+/m101/s1
InChIKeyKKDFAIWVAZIULX-MMVPRMRFSA-N
MW406.70 g/mol
LogP5.54
Rot. Bonds9

About (4R,5R)-4-ethyl-5-methylhept-1-ene;(3S,4R)-3-methyl-4-prop-2-enylpyrrolidine;(3S,4S)-1-methyl-4-prop-2-enylpyrrolidin-3-ol

(4R,5R)-4-ethyl-5-methylhept-1-ene;(3S,4R)-3-methyl-4-prop-2-enylpyrrolidine;(3S,4S)-1-methyl-4-prop-2-enylpyrrolidin-3-ol (PubChem CID 163712099) has the molecular formula C26H50N2O and a molecular weight of 406.70 g/mol. Its IUPAC name is (4R,5R)-4-ethyl-5-methylhept-1-ene;(3S,4R)-3-methyl-4-prop-2-enylpyrrolidine;(3S,4S)-1-methyl-4-prop-2-enylpyrrolidin-3-ol.

Molecular Properties

Compound Name(4R,5R)-4-ethyl-5-methylhept-1-ene;(3S,4R)-3-methyl-4-prop-2-enylpyrrolidine;(3S,4S)-1-methyl-4-prop-2-enylpyrrolidin-3-ol
PubChem CID163712099
Molecular FormulaC26H50N2O
Molecular Weight406.70 g/mol
Exact Mass406.39
IUPAC Name(4R,5R)-4-ethyl-5-methylhept-1-ene;(3S,4R)-3-methyl-4-prop-2-enylpyrrolidine;(3S,4S)-1-methyl-4-prop-2-enylpyrrolidin-3-ol
SMILESC=CC[C@@H](CC)[C@H](C)CC.C=CC[C@H]1CN(C)C[C@H]1O.C=CC[C@H]1CNC[C@H]1C
InChIInChI=1S/C10H20.C8H15NO.C8H15N/c1-5-8-10(7-3)9(4)6-2;1-3-4-7-5-9(2)6-8(7)10;1-3-4-8-6-9-5-7(8)2/h5,9-10H,1,6-8H2,2-4H3;3,7-8,10H,1,4-6H2,2H3;3,7-9H,1,4-6H2,2H3/t9-,10-;2*7-,8+/m101/s1
InChIKeyKKDFAIWVAZIULX-MMVPRMRFSA-N
XLogP5.54
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.70
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (4R,5R)-4-ethyl-5-methylhept-1-ene;(3S,4R)-3-methyl-4-prop-2-enylpyrrolidine;(3S,4S)-1-methyl-4-prop-2-enylpyrrolidin-3-ol?
The IUPAC name of (4R,5R)-4-ethyl-5-methylhept-1-ene;(3S,4R)-3-methyl-4-prop-2-enylpyrrolidine;(3S,4S)-1-methyl-4-prop-2-enylpyrrolidin-3-ol (CID 163712099) is (4R,5R)-4-ethyl-5-methylhept-1-ene;(3S,4R)-3-methyl-4-prop-2-enylpyrrolidine;(3S,4S)-1-methyl-4-prop-2-enylpyrrolidin-3-ol.
What is the SMILES notation for (4R,5R)-4-ethyl-5-methylhept-1-ene;(3S,4R)-3-methyl-4-prop-2-enylpyrrolidine;(3S,4S)-1-methyl-4-prop-2-enylpyrrolidin-3-ol?
The canonical SMILES for (4R,5R)-4-ethyl-5-methylhept-1-ene;(3S,4R)-3-methyl-4-prop-2-enylpyrrolidine;(3S,4S)-1-methyl-4-prop-2-enylpyrrolidin-3-ol is C=CC[C@@H](CC)[C@H](C)CC.C=CC[C@H]1CN(C)C[C@H]1O.C=CC[C@H]1CNC[C@H]1C.
What is the InChIKey of (4R,5R)-4-ethyl-5-methylhept-1-ene;(3S,4R)-3-methyl-4-prop-2-enylpyrrolidine;(3S,4S)-1-methyl-4-prop-2-enylpyrrolidin-3-ol?
The InChIKey is KKDFAIWVAZIULX-MMVPRMRFSA-N. The full InChI is InChI=1S/C10H20.C8H15NO.C8H15N/c1-5-8-10(7-3)9(4)6-2;1-3-4-7-5-9(2)6-8(7)10;1-3-4-8-6-9-5-7(8)2/h5,9-10H,1,6-8H2,2-4H3;3,7-8,10H,1,4-6H2,2H3;3,7-9H,1,4-6H2,2H3/t9-,10-;2*7-,8+/m101/s1.
What are the key properties of (4R,5R)-4-ethyl-5-methylhept-1-ene;(3S,4R)-3-methyl-4-prop-2-enylpyrrolidine;(3S,4S)-1-methyl-4-prop-2-enylpyrrolidin-3-ol?
(4R,5R)-4-ethyl-5-methylhept-1-ene;(3S,4R)-3-methyl-4-prop-2-enylpyrrolidine;(3S,4S)-1-methyl-4-prop-2-enylpyrrolidin-3-ol has a molecular weight of 406.70 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-ethyl-5-methylhept-1-ene;(3S,4R)-3-methyl-4-prop-2-enylpyrrolidine;(3S,4S)-1-methyl-4-prop-2-enylpyrrolidin-3-ol is sourced from PubChem (CID 163712099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).