2,6-dimethyl-1-(3-methylidenepent-4-enyl)cyclohexa-1,3-diene;3,3-dimethyl-N-prop-1-en-2-ylbut-1-en-2-amine;5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene;propane;prop-1-yne

C42H71N — CID 143629882

IUPAC2,6-dimethyl-1-(3-methylidenepent-4-enyl)cyclohexa-1,3-diene;3,3-dimethyl-N-prop-1-en-2-ylbut-1-en-2-amine;5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene;propane;prop-1-yne
SMILESC#CC.C=C(C)NC(=C)C(C)(C)C.C=CC(=C)CCC1=C(C)C=CCC1C.CC(C)C1=CC=C(C(C)C)C(C)C1.CCC
InChIInChI=1S/C14H20.C13H22.C9H17N.C3H8.C3H4/c1-5-11(2)9-10-14-12(3)7-6-8-13(14)4;1-9(2)12-6-7-13(10(3)4)11(5)8-12;1-7(2)10-8(3)9(4,5)6;2*1-3-2/h5-7,13H,1-2,8-10H2,3-4H3;6-7,9-11H,8H2,1-5H3;10H,1,3H2,2,4-6H3;3H2,1-2H3;1H,2H3
InChIKeyBHMCQNABGAHWJC-UHFFFAOYSA-N
MW590.04 g/mol
LogP13.34
Rot. Bonds8

About 2,6-dimethyl-1-(3-methylidenepent-4-enyl)cyclohexa-1,3-diene;3,3-dimethyl-N-prop-1-en-2-ylbut-1-en-2-amine;5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene;propane;prop-1-yne

2,6-dimethyl-1-(3-methylidenepent-4-enyl)cyclohexa-1,3-diene;3,3-dimethyl-N-prop-1-en-2-ylbut-1-en-2-amine;5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene;propane;prop-1-yne (PubChem CID 143629882) has the molecular formula C42H71N and a molecular weight of 590.04 g/mol. Its IUPAC name is 2,6-dimethyl-1-(3-methylidenepent-4-enyl)cyclohexa-1,3-diene;3,3-dimethyl-N-prop-1-en-2-ylbut-1-en-2-amine;5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene;propane;prop-1-yne.

Molecular Properties

Compound Name2,6-dimethyl-1-(3-methylidenepent-4-enyl)cyclohexa-1,3-diene;3,3-dimethyl-N-prop-1-en-2-ylbut-1-en-2-amine;5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene;propane;prop-1-yne
PubChem CID143629882
Molecular FormulaC42H71N
Molecular Weight590.04 g/mol
Exact Mass589.56
IUPAC Name2,6-dimethyl-1-(3-methylidenepent-4-enyl)cyclohexa-1,3-diene;3,3-dimethyl-N-prop-1-en-2-ylbut-1-en-2-amine;5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene;propane;prop-1-yne
SMILESC#CC.C=C(C)NC(=C)C(C)(C)C.C=CC(=C)CCC1=C(C)C=CCC1C.CC(C)C1=CC=C(C(C)C)C(C)C1.CCC
InChIInChI=1S/C14H20.C13H22.C9H17N.C3H8.C3H4/c1-5-11(2)9-10-14-12(3)7-6-8-13(14)4;1-9(2)12-6-7-13(10(3)4)11(5)8-12;1-7(2)10-8(3)9(4,5)6;2*1-3-2/h5-7,13H,1-2,8-10H2,3-4H3;6-7,9-11H,8H2,1-5H3;10H,1,3H2,2,4-6H3;3H2,1-2H3;1H,2H3
InChIKeyBHMCQNABGAHWJC-UHFFFAOYSA-N
XLogP13.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.04
LogP ≤ 513.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,6-dimethyl-1-(3-methylidenepent-4-enyl)cyclohexa-1,3-diene;3,3-dimethyl-N-prop-1-en-2-ylbut-1-en-2-amine;5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene;propane;prop-1-yne with MolForge

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Related Compounds

2,6-dimethyl-1-(3-methylidenepent-4-enyl)cyclohexa-1,3-diene
CID 143629884
5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene
CID 143629883
N-[1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]prop-1-en-2-amine
CID 139572030
3,3-dimethyl-N-prop-1-en-2-ylbut-1-en-2-amine
CID 126510317
1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-N-methylprop-2-en-1-imine
CID 130239233
N-(3,3-dimethylbut-1-en-2-yl)-3,3-dimethylpent-1-en-2-amine
CID 169262464
7-methyl-3,6-dimethylideneoct-1-ene
CID 102247656
6-methyl-1-propan-2-ylcyclohexa-1,3-diene
CID 22481425
(E)-N-methyl-4-[3-[(Z)-6-methyl-3-methylideneoct-4-enyl]phenyl]pent-3-en-1-yn-3-amine
CID 144775766
(4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohex-2-en-1-one
CID 92982551
4-chloro-5-methyl-1-propan-2-ylcyclohexa-1,3-diene
CID 175631703
2-ethyl-5-methylidene-2-(4-methyl-3-methylidenepentyl)hept-6-en-1-amine
CID 130426171

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1-(3-methylidenepent-4-enyl)cyclohexa-1,3-diene;3,3-dimethyl-N-prop-1-en-2-ylbut-1-en-2-amine;5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene;propane;prop-1-yne?
The IUPAC name of 2,6-dimethyl-1-(3-methylidenepent-4-enyl)cyclohexa-1,3-diene;3,3-dimethyl-N-prop-1-en-2-ylbut-1-en-2-amine;5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene;propane;prop-1-yne (CID 143629882) is 2,6-dimethyl-1-(3-methylidenepent-4-enyl)cyclohexa-1,3-diene;3,3-dimethyl-N-prop-1-en-2-ylbut-1-en-2-amine;5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene;propane;prop-1-yne.
What is the SMILES notation for 2,6-dimethyl-1-(3-methylidenepent-4-enyl)cyclohexa-1,3-diene;3,3-dimethyl-N-prop-1-en-2-ylbut-1-en-2-amine;5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene;propane;prop-1-yne?
The canonical SMILES for 2,6-dimethyl-1-(3-methylidenepent-4-enyl)cyclohexa-1,3-diene;3,3-dimethyl-N-prop-1-en-2-ylbut-1-en-2-amine;5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene;propane;prop-1-yne is C#CC.C=C(C)NC(=C)C(C)(C)C.C=CC(=C)CCC1=C(C)C=CCC1C.CC(C)C1=CC=C(C(C)C)C(C)C1.CCC.
What is the InChIKey of 2,6-dimethyl-1-(3-methylidenepent-4-enyl)cyclohexa-1,3-diene;3,3-dimethyl-N-prop-1-en-2-ylbut-1-en-2-amine;5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene;propane;prop-1-yne?
The InChIKey is BHMCQNABGAHWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20.C13H22.C9H17N.C3H8.C3H4/c1-5-11(2)9-10-14-12(3)7-6-8-13(14)4;1-9(2)12-6-7-13(10(3)4)11(5)8-12;1-7(2)10-8(3)9(4,5)6;2*1-3-2/h5-7,13H,1-2,8-10H2,3-4H3;6-7,9-11H,8H2,1-5H3;10H,1,3H2,2,4-6H3;3H2,1-2H3;1H,2H3.
What are the key properties of 2,6-dimethyl-1-(3-methylidenepent-4-enyl)cyclohexa-1,3-diene;3,3-dimethyl-N-prop-1-en-2-ylbut-1-en-2-amine;5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene;propane;prop-1-yne?
2,6-dimethyl-1-(3-methylidenepent-4-enyl)cyclohexa-1,3-diene;3,3-dimethyl-N-prop-1-en-2-ylbut-1-en-2-amine;5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene;propane;prop-1-yne has a molecular weight of 590.04 g/mol, XLogP of 13.34, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1-(3-methylidenepent-4-enyl)cyclohexa-1,3-diene;3,3-dimethyl-N-prop-1-en-2-ylbut-1-en-2-amine;5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene;propane;prop-1-yne is sourced from PubChem (CID 143629882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).