bis(but-1-ene);1-cyclohexyl-5-(2-ethylcyclopropyl)-6-methyl-3-methylidene-N-prop-1-en-2-ylhept-6-en-2-amine;2,2-dimethylbutane;2,3-dimethylbut-1-ene;propane;prop-1-ene

C49H95N — CID 142110145

IUPACbis(but-1-ene);1-cyclohexyl-5-(2-ethylcyclopropyl)-6-methyl-3-methylidene-N-prop-1-en-2-ylhept-6-en-2-amine;2,2-dimethylbutane;2,3-dimethylbut-1-ene;propane;prop-1-ene
SMILESC=C(C)C(C)C.C=C(C)NC(CC1CCCCC1)C(=C)CC(C(=C)C)C1CC1CC.C=CC.C=CCC.C=CCC.CCC.CCC(C)(C)C
InChIInChI=1S/C23H39N.C6H14.C6H12.2C4H8.C3H8.C3H6/c1-7-20-15-22(20)21(16(2)3)13-18(6)23(24-17(4)5)14-19-11-9-8-10-12-19;1-5-6(2,3)4;1-5(2)6(3)4;2*1-3-4-2;2*1-3-2/h19-24H,2,4,6-15H2,1,3,5H3;5H2,1-4H3;6H,1H2,2-4H3;2*3H,1,4H2,2H3;3H2,1-2H3;3H,1H2,2H3
InChIKeyQNACBEQJLXAEDA-UHFFFAOYSA-N
MW698.31 g/mol
LogP17.07
Rot. Bonds13

About bis(but-1-ene);1-cyclohexyl-5-(2-ethylcyclopropyl)-6-methyl-3-methylidene-N-prop-1-en-2-ylhept-6-en-2-amine;2,2-dimethylbutane;2,3-dimethylbut-1-ene;propane;prop-1-ene

bis(but-1-ene);1-cyclohexyl-5-(2-ethylcyclopropyl)-6-methyl-3-methylidene-N-prop-1-en-2-ylhept-6-en-2-amine;2,2-dimethylbutane;2,3-dimethylbut-1-ene;propane;prop-1-ene (PubChem CID 142110145) has the molecular formula C49H95N and a molecular weight of 698.31 g/mol. Its IUPAC name is bis(but-1-ene);1-cyclohexyl-5-(2-ethylcyclopropyl)-6-methyl-3-methylidene-N-prop-1-en-2-ylhept-6-en-2-amine;2,2-dimethylbutane;2,3-dimethylbut-1-ene;propane;prop-1-ene.

Molecular Properties

Compound Namebis(but-1-ene);1-cyclohexyl-5-(2-ethylcyclopropyl)-6-methyl-3-methylidene-N-prop-1-en-2-ylhept-6-en-2-amine;2,2-dimethylbutane;2,3-dimethylbut-1-ene;propane;prop-1-ene
PubChem CID142110145
Molecular FormulaC49H95N
Molecular Weight698.31 g/mol
Exact Mass697.75
IUPAC Namebis(but-1-ene);1-cyclohexyl-5-(2-ethylcyclopropyl)-6-methyl-3-methylidene-N-prop-1-en-2-ylhept-6-en-2-amine;2,2-dimethylbutane;2,3-dimethylbut-1-ene;propane;prop-1-ene
SMILESC=C(C)C(C)C.C=C(C)NC(CC1CCCCC1)C(=C)CC(C(=C)C)C1CC1CC.C=CC.C=CCC.C=CCC.CCC.CCC(C)(C)C
InChIInChI=1S/C23H39N.C6H14.C6H12.2C4H8.C3H8.C3H6/c1-7-20-15-22(20)21(16(2)3)13-18(6)23(24-17(4)5)14-19-11-9-8-10-12-19;1-5-6(2,3)4;1-5(2)6(3)4;2*1-3-4-2;2*1-3-2/h19-24H,2,4,6-15H2,1,3,5H3;5H2,1-4H3;6H,1H2,2-4H3;2*3H,1,4H2,2H3;3H2,1-2H3;3H,1H2,2H3
InChIKeyQNACBEQJLXAEDA-UHFFFAOYSA-N
XLogP17.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.31
LogP ≤ 517.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 bis(but-1-ene);1-cyclohexyl-5-(2-ethylcyclopropyl)-6-methyl-3-methylidene-N-prop-1-en-2-ylhept-6-en-2-amine;2,2-dimethylbutane;2,3-dimethylbut-1-ene;propane;prop-1-ene?
The IUPAC name of bis(but-1-ene);1-cyclohexyl-5-(2-ethylcyclopropyl)-6-methyl-3-methylidene-N-prop-1-en-2-ylhept-6-en-2-amine;2,2-dimethylbutane;2,3-dimethylbut-1-ene;propane;prop-1-ene (CID 142110145) is bis(but-1-ene);1-cyclohexyl-5-(2-ethylcyclopropyl)-6-methyl-3-methylidene-N-prop-1-en-2-ylhept-6-en-2-amine;2,2-dimethylbutane;2,3-dimethylbut-1-ene;propane;prop-1-ene.
What is the SMILES notation for bis(but-1-ene);1-cyclohexyl-5-(2-ethylcyclopropyl)-6-methyl-3-methylidene-N-prop-1-en-2-ylhept-6-en-2-amine;2,2-dimethylbutane;2,3-dimethylbut-1-ene;propane;prop-1-ene?
The canonical SMILES for bis(but-1-ene);1-cyclohexyl-5-(2-ethylcyclopropyl)-6-methyl-3-methylidene-N-prop-1-en-2-ylhept-6-en-2-amine;2,2-dimethylbutane;2,3-dimethylbut-1-ene;propane;prop-1-ene is C=C(C)C(C)C.C=C(C)NC(CC1CCCCC1)C(=C)CC(C(=C)C)C1CC1CC.C=CC.C=CCC.C=CCC.CCC.CCC(C)(C)C.
What is the InChIKey of bis(but-1-ene);1-cyclohexyl-5-(2-ethylcyclopropyl)-6-methyl-3-methylidene-N-prop-1-en-2-ylhept-6-en-2-amine;2,2-dimethylbutane;2,3-dimethylbut-1-ene;propane;prop-1-ene?
The InChIKey is QNACBEQJLXAEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N.C6H14.C6H12.2C4H8.C3H8.C3H6/c1-7-20-15-22(20)21(16(2)3)13-18(6)23(24-17(4)5)14-19-11-9-8-10-12-19;1-5-6(2,3)4;1-5(2)6(3)4;2*1-3-4-2;2*1-3-2/h19-24H,2,4,6-15H2,1,3,5H3;5H2,1-4H3;6H,1H2,2-4H3;2*3H,1,4H2,2H3;3H2,1-2H3;3H,1H2,2H3.
What are the key properties of bis(but-1-ene);1-cyclohexyl-5-(2-ethylcyclopropyl)-6-methyl-3-methylidene-N-prop-1-en-2-ylhept-6-en-2-amine;2,2-dimethylbutane;2,3-dimethylbut-1-ene;propane;prop-1-ene?
bis(but-1-ene);1-cyclohexyl-5-(2-ethylcyclopropyl)-6-methyl-3-methylidene-N-prop-1-en-2-ylhept-6-en-2-amine;2,2-dimethylbutane;2,3-dimethylbut-1-ene;propane;prop-1-ene has a molecular weight of 698.31 g/mol, XLogP of 17.07, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-1-ene);1-cyclohexyl-5-(2-ethylcyclopropyl)-6-methyl-3-methylidene-N-prop-1-en-2-ylhept-6-en-2-amine;2,2-dimethylbutane;2,3-dimethylbut-1-ene;propane;prop-1-ene is sourced from PubChem (CID 142110145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).