[2-ethyl-3-[(1Z)-1-[4-[1-(2-fluoro-3,4,5-trimethyl-6-propylcyclohexyl)prop-2-enyl]-2,6-dimethyl-3-propan-2-ylcyclohexylidene]ethyl]-4,5,6-trimethylcyclohexyl]methanamine

C40H72FN — CID 170205144

IUPAC[2-ethyl-3-[(1Z)-1-[4-[1-(2-fluoro-3,4,5-trimethyl-6-propylcyclohexyl)prop-2-enyl]-2,6-dimethyl-3-propan-2-ylcyclohexylidene]ethyl]-4,5,6-trimethylcyclohexyl]methanamine
SMILESC=CC(C1CC(C)/C(=C(\C)C2C(C)C(C)C(C)C(CN)C2CC)C(C)C1C(C)C)C1C(F)C(C)C(C)C(C)C1CCC
InChIInChI=1S/C40H72FN/c1-15-18-33-25(9)24(8)28(12)40(41)39(33)31(16-2)34-19-22(6)37(29(13)36(34)21(4)5)30(14)38-27(11)23(7)26(10)35(20-42)32(38)17-3/h16,21-29,31-36,38-40H,2,15,17-20,42H2,1,3-14H3/b37-30-
InChIKeyJWGYHDQAWHUYBG-ONQIKCEGSA-N
MW586.02 g/mol
LogP11.10
Rot. Bonds9

About [2-ethyl-3-[(1Z)-1-[4-[1-(2-fluoro-3,4,5-trimethyl-6-propylcyclohexyl)prop-2-enyl]-2,6-dimethyl-3-propan-2-ylcyclohexylidene]ethyl]-4,5,6-trimethylcyclohexyl]methanamine

[2-ethyl-3-[(1Z)-1-[4-[1-(2-fluoro-3,4,5-trimethyl-6-propylcyclohexyl)prop-2-enyl]-2,6-dimethyl-3-propan-2-ylcyclohexylidene]ethyl]-4,5,6-trimethylcyclohexyl]methanamine (PubChem CID 170205144) has the molecular formula C40H72FN and a molecular weight of 586.02 g/mol. Its IUPAC name is [2-ethyl-3-[(1Z)-1-[4-[1-(2-fluoro-3,4,5-trimethyl-6-propylcyclohexyl)prop-2-enyl]-2,6-dimethyl-3-propan-2-ylcyclohexylidene]ethyl]-4,5,6-trimethylcyclohexyl]methanamine.

Molecular Properties

Compound Name[2-ethyl-3-[(1Z)-1-[4-[1-(2-fluoro-3,4,5-trimethyl-6-propylcyclohexyl)prop-2-enyl]-2,6-dimethyl-3-propan-2-ylcyclohexylidene]ethyl]-4,5,6-trimethylcyclohexyl]methanamine
PubChem CID170205144
Molecular FormulaC40H72FN
Molecular Weight586.02 g/mol
Exact Mass585.56
IUPAC Name[2-ethyl-3-[(1Z)-1-[4-[1-(2-fluoro-3,4,5-trimethyl-6-propylcyclohexyl)prop-2-enyl]-2,6-dimethyl-3-propan-2-ylcyclohexylidene]ethyl]-4,5,6-trimethylcyclohexyl]methanamine
SMILESC=CC(C1CC(C)/C(=C(\C)C2C(C)C(C)C(C)C(CN)C2CC)C(C)C1C(C)C)C1C(F)C(C)C(C)C(C)C1CCC
InChIInChI=1S/C40H72FN/c1-15-18-33-25(9)24(8)28(12)40(41)39(33)31(16-2)34-19-22(6)37(29(13)36(34)21(4)5)30(14)38-27(11)23(7)26(10)35(20-42)32(38)17-3/h16,21-29,31-36,38-40H,2,15,17-20,42H2,1,3-14H3/b37-30-
InChIKeyJWGYHDQAWHUYBG-ONQIKCEGSA-N
XLogP11.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.02
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [2-ethyl-3-[(1Z)-1-[4-[1-(2-fluoro-3,4,5-trimethyl-6-propylcyclohexyl)prop-2-enyl]-2,6-dimethyl-3-propan-2-ylcyclohexylidene]ethyl]-4,5,6-trimethylcyclohexyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-3-[(1Z)-1-[4-[1-(2-fluoro-3,4,5-trimethyl-6-propylcyclohexyl)prop-2-enyl]-2,6-dimethyl-3-propan-2-ylcyclohexylidene]ethyl]-4,5,6-trimethylcyclohexyl]methanamine?
The IUPAC name of [2-ethyl-3-[(1Z)-1-[4-[1-(2-fluoro-3,4,5-trimethyl-6-propylcyclohexyl)prop-2-enyl]-2,6-dimethyl-3-propan-2-ylcyclohexylidene]ethyl]-4,5,6-trimethylcyclohexyl]methanamine (CID 170205144) is [2-ethyl-3-[(1Z)-1-[4-[1-(2-fluoro-3,4,5-trimethyl-6-propylcyclohexyl)prop-2-enyl]-2,6-dimethyl-3-propan-2-ylcyclohexylidene]ethyl]-4,5,6-trimethylcyclohexyl]methanamine.
What is the SMILES notation for [2-ethyl-3-[(1Z)-1-[4-[1-(2-fluoro-3,4,5-trimethyl-6-propylcyclohexyl)prop-2-enyl]-2,6-dimethyl-3-propan-2-ylcyclohexylidene]ethyl]-4,5,6-trimethylcyclohexyl]methanamine?
The canonical SMILES for [2-ethyl-3-[(1Z)-1-[4-[1-(2-fluoro-3,4,5-trimethyl-6-propylcyclohexyl)prop-2-enyl]-2,6-dimethyl-3-propan-2-ylcyclohexylidene]ethyl]-4,5,6-trimethylcyclohexyl]methanamine is C=CC(C1CC(C)/C(=C(\C)C2C(C)C(C)C(C)C(CN)C2CC)C(C)C1C(C)C)C1C(F)C(C)C(C)C(C)C1CCC.
What is the InChIKey of [2-ethyl-3-[(1Z)-1-[4-[1-(2-fluoro-3,4,5-trimethyl-6-propylcyclohexyl)prop-2-enyl]-2,6-dimethyl-3-propan-2-ylcyclohexylidene]ethyl]-4,5,6-trimethylcyclohexyl]methanamine?
The InChIKey is JWGYHDQAWHUYBG-ONQIKCEGSA-N. The full InChI is InChI=1S/C40H72FN/c1-15-18-33-25(9)24(8)28(12)40(41)39(33)31(16-2)34-19-22(6)37(29(13)36(34)21(4)5)30(14)38-27(11)23(7)26(10)35(20-42)32(38)17-3/h16,21-29,31-36,38-40H,2,15,17-20,42H2,1,3-14H3/b37-30-.
What are the key properties of [2-ethyl-3-[(1Z)-1-[4-[1-(2-fluoro-3,4,5-trimethyl-6-propylcyclohexyl)prop-2-enyl]-2,6-dimethyl-3-propan-2-ylcyclohexylidene]ethyl]-4,5,6-trimethylcyclohexyl]methanamine?
[2-ethyl-3-[(1Z)-1-[4-[1-(2-fluoro-3,4,5-trimethyl-6-propylcyclohexyl)prop-2-enyl]-2,6-dimethyl-3-propan-2-ylcyclohexylidene]ethyl]-4,5,6-trimethylcyclohexyl]methanamine has a molecular weight of 586.02 g/mol, XLogP of 11.10, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-3-[(1Z)-1-[4-[1-(2-fluoro-3,4,5-trimethyl-6-propylcyclohexyl)prop-2-enyl]-2,6-dimethyl-3-propan-2-ylcyclohexylidene]ethyl]-4,5,6-trimethylcyclohexyl]methanamine is sourced from PubChem (CID 170205144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).