but-1-ene;2,4-dimethyl-3-methylidenehept-1-ene;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;N-[1-(4-fluoro-4-methylcyclohexyl)-2-methylprop-2-enyl]-5-methylhex-1-en-2-amine

C44H80FN — CID 142110249

IUPACbut-1-ene;2,4-dimethyl-3-methylidenehept-1-ene;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;N-[1-(4-fluoro-4-methylcyclohexyl)-2-methylprop-2-enyl]-5-methylhex-1-en-2-amine
SMILESC=C(C)C(=C)C(C)CCC.C=C(C)C(C)C1C(CC)C1(C)C.C=C(CCC(C)C)NC(C(=C)C)C1CCC(C)(F)CC1.C=CCC
InChIInChI=1S/C18H32FN.C12H22.C10H18.C4H8/c1-13(2)7-8-15(5)20-17(14(3)4)16-9-11-18(6,19)12-10-16;1-7-10-11(12(10,5)6)9(4)8(2)3;1-6-7-9(4)10(5)8(2)3;1-3-4-2/h13,16-17,20H,3,5,7-12H2,1-2,4,6H3;9-11H,2,7H2,1,3-6H3;9H,2,5-7H2,1,3-4H3;3H,1,4H2,2H3
InChIKeyGVJYJWYGKBQZOL-UHFFFAOYSA-N
MW642.13 g/mol
LogP14.41
Rot. Bonds15

About but-1-ene;2,4-dimethyl-3-methylidenehept-1-ene;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;N-[1-(4-fluoro-4-methylcyclohexyl)-2-methylprop-2-enyl]-5-methylhex-1-en-2-amine

but-1-ene;2,4-dimethyl-3-methylidenehept-1-ene;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;N-[1-(4-fluoro-4-methylcyclohexyl)-2-methylprop-2-enyl]-5-methylhex-1-en-2-amine (PubChem CID 142110249) has the molecular formula C44H80FN and a molecular weight of 642.13 g/mol. Its IUPAC name is but-1-ene;2,4-dimethyl-3-methylidenehept-1-ene;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;N-[1-(4-fluoro-4-methylcyclohexyl)-2-methylprop-2-enyl]-5-methylhex-1-en-2-amine.

Molecular Properties

Compound Namebut-1-ene;2,4-dimethyl-3-methylidenehept-1-ene;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;N-[1-(4-fluoro-4-methylcyclohexyl)-2-methylprop-2-enyl]-5-methylhex-1-en-2-amine
PubChem CID142110249
Molecular FormulaC44H80FN
Molecular Weight642.13 g/mol
Exact Mass641.63
IUPAC Namebut-1-ene;2,4-dimethyl-3-methylidenehept-1-ene;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;N-[1-(4-fluoro-4-methylcyclohexyl)-2-methylprop-2-enyl]-5-methylhex-1-en-2-amine
SMILESC=C(C)C(=C)C(C)CCC.C=C(C)C(C)C1C(CC)C1(C)C.C=C(CCC(C)C)NC(C(=C)C)C1CCC(C)(F)CC1.C=CCC
InChIInChI=1S/C18H32FN.C12H22.C10H18.C4H8/c1-13(2)7-8-15(5)20-17(14(3)4)16-9-11-18(6,19)12-10-16;1-7-10-11(12(10,5)6)9(4)8(2)3;1-6-7-9(4)10(5)8(2)3;1-3-4-2/h13,16-17,20H,3,5,7-12H2,1-2,4,6H3;9-11H,2,7H2,1,3-6H3;9H,2,5-7H2,1,3-4H3;3H,1,4H2,2H3
InChIKeyGVJYJWYGKBQZOL-UHFFFAOYSA-N
XLogP14.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.13
LogP ≤ 514.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;2,4-dimethyl-3-methylidenehept-1-ene;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;N-[1-(4-fluoro-4-methylcyclohexyl)-2-methylprop-2-enyl]-5-methylhex-1-en-2-amine?
The IUPAC name of but-1-ene;2,4-dimethyl-3-methylidenehept-1-ene;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;N-[1-(4-fluoro-4-methylcyclohexyl)-2-methylprop-2-enyl]-5-methylhex-1-en-2-amine (CID 142110249) is but-1-ene;2,4-dimethyl-3-methylidenehept-1-ene;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;N-[1-(4-fluoro-4-methylcyclohexyl)-2-methylprop-2-enyl]-5-methylhex-1-en-2-amine.
What is the SMILES notation for but-1-ene;2,4-dimethyl-3-methylidenehept-1-ene;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;N-[1-(4-fluoro-4-methylcyclohexyl)-2-methylprop-2-enyl]-5-methylhex-1-en-2-amine?
The canonical SMILES for but-1-ene;2,4-dimethyl-3-methylidenehept-1-ene;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;N-[1-(4-fluoro-4-methylcyclohexyl)-2-methylprop-2-enyl]-5-methylhex-1-en-2-amine is C=C(C)C(=C)C(C)CCC.C=C(C)C(C)C1C(CC)C1(C)C.C=C(CCC(C)C)NC(C(=C)C)C1CCC(C)(F)CC1.C=CCC.
What is the InChIKey of but-1-ene;2,4-dimethyl-3-methylidenehept-1-ene;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;N-[1-(4-fluoro-4-methylcyclohexyl)-2-methylprop-2-enyl]-5-methylhex-1-en-2-amine?
The InChIKey is GVJYJWYGKBQZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32FN.C12H22.C10H18.C4H8/c1-13(2)7-8-15(5)20-17(14(3)4)16-9-11-18(6,19)12-10-16;1-7-10-11(12(10,5)6)9(4)8(2)3;1-6-7-9(4)10(5)8(2)3;1-3-4-2/h13,16-17,20H,3,5,7-12H2,1-2,4,6H3;9-11H,2,7H2,1,3-6H3;9H,2,5-7H2,1,3-4H3;3H,1,4H2,2H3.
What are the key properties of but-1-ene;2,4-dimethyl-3-methylidenehept-1-ene;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;N-[1-(4-fluoro-4-methylcyclohexyl)-2-methylprop-2-enyl]-5-methylhex-1-en-2-amine?
but-1-ene;2,4-dimethyl-3-methylidenehept-1-ene;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;N-[1-(4-fluoro-4-methylcyclohexyl)-2-methylprop-2-enyl]-5-methylhex-1-en-2-amine has a molecular weight of 642.13 g/mol, XLogP of 14.41, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;2,4-dimethyl-3-methylidenehept-1-ene;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;N-[1-(4-fluoro-4-methylcyclohexyl)-2-methylprop-2-enyl]-5-methylhex-1-en-2-amine is sourced from PubChem (CID 142110249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).