ethane;3-methylhexane;[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzene;2-methylhex-1-ene;(1E)-3-methyl-1-(2-methylcyclohexen-1-yl)buta-1,3-dien-2-amine;2-methylpropane;propane

C50H93N — CID 155725948

IUPACethane;3-methylhexane;[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzene;2-methylhex-1-ene;(1E)-3-methyl-1-(2-methylcyclohexen-1-yl)buta-1,3-dien-2-amine;2-methylpropane;propane
SMILESC=C(C)/C(N)=C\C1=C(C)CCCC1.C=C(C)/C=C\C(=C)c1ccccc1.C=C(C)CCCC.CC.CC.CC(C)C.CCC.CCCC(C)CC
InChIInChI=1S/C13H14.C12H19N.C7H14.C7H16.C4H10.C3H8.2C2H6/c1-11(2)9-10-12(3)13-7-5-4-6-8-13;1-9(2)12(13)8-11-7-5-4-6-10(11)3;1-4-5-6-7(2)3;1-4-6-7(3)5-2;1-4(2)3;1-3-2;2*1-2/h4-10H,1,3H2,2H3;8H,1,4-7,13H2,2-3H3;2,4-6H2,1,3H3;7H,4-6H2,1-3H3;4H,1-3H3;3H2,1-2H3;2*1-2H3/b10-9-;12-8+;;;;;;
InChIKeyKDARGQIDWPCJOZ-PGGSJQACSA-N
MW708.30 g/mol
LogP17.84
Rot. Bonds11

About ethane;3-methylhexane;[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzene;2-methylhex-1-ene;(1E)-3-methyl-1-(2-methylcyclohexen-1-yl)buta-1,3-dien-2-amine;2-methylpropane;propane

ethane;3-methylhexane;[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzene;2-methylhex-1-ene;(1E)-3-methyl-1-(2-methylcyclohexen-1-yl)buta-1,3-dien-2-amine;2-methylpropane;propane (PubChem CID 155725948) has the molecular formula C50H93N and a molecular weight of 708.30 g/mol. Its IUPAC name is ethane;3-methylhexane;[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzene;2-methylhex-1-ene;(1E)-3-methyl-1-(2-methylcyclohexen-1-yl)buta-1,3-dien-2-amine;2-methylpropane;propane.

Molecular Properties

Compound Nameethane;3-methylhexane;[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzene;2-methylhex-1-ene;(1E)-3-methyl-1-(2-methylcyclohexen-1-yl)buta-1,3-dien-2-amine;2-methylpropane;propane
PubChem CID155725948
Molecular FormulaC50H93N
Molecular Weight708.30 g/mol
Exact Mass707.73
IUPAC Nameethane;3-methylhexane;[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzene;2-methylhex-1-ene;(1E)-3-methyl-1-(2-methylcyclohexen-1-yl)buta-1,3-dien-2-amine;2-methylpropane;propane
SMILESC=C(C)/C(N)=C\C1=C(C)CCCC1.C=C(C)/C=C\C(=C)c1ccccc1.C=C(C)CCCC.CC.CC.CC(C)C.CCC.CCCC(C)CC
InChIInChI=1S/C13H14.C12H19N.C7H14.C7H16.C4H10.C3H8.2C2H6/c1-11(2)9-10-12(3)13-7-5-4-6-8-13;1-9(2)12(13)8-11-7-5-4-6-10(11)3;1-4-5-6-7(2)3;1-4-6-7(3)5-2;1-4(2)3;1-3-2;2*1-2/h4-10H,1,3H2,2H3;8H,1,4-7,13H2,2-3H3;2,4-6H2,1,3H3;7H,4-6H2,1-3H3;4H,1-3H3;3H2,1-2H3;2*1-2H3/b10-9-;12-8+;;;;;;
InChIKeyKDARGQIDWPCJOZ-PGGSJQACSA-N
XLogP17.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.30
LogP ≤ 517.84
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'}

Analyze ethane;3-methylhexane;[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzene;2-methylhex-1-ene;(1E)-3-methyl-1-(2-methylcyclohexen-1-yl)buta-1,3-dien-2-amine;2-methylpropane;propane with MolForge

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Related Compounds

CID 155726025
CID 155726025
acetylene;2,3-dimethylbuta-1,3-diene;1-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-2-methylcyclohexene;ethane;3-methylhexane;methylphosphane;2-methylpropane;pentane;prop-1-ene;toluene
CID 155725999
ethane;bis(3-methylpentane);2-methylpropane;2-methylundec-1-ene
CID 143703494
5-methylhept-1-en-2-ylbenzene
CID 90870775
2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane
CID 143683737
CID 155725845
CID 155725845
diphenylmethanone;3-methylheptane
CID 174880774
ethane;3-methylheptane;(3Z)-2,6,9-trimethyl-5-methylideneundeca-1,3-diene
CID 143901355
[5-(3-methylbut-3-en-2-ylidene)-8-methylideneundeca-1,3,6-trien-2-yl]benzene
CID 173357711
ethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine
CID 172565349
propane;[(E)-2-prop-1-en-2-ylhept-1-enyl]benzene
CID 143966502
3-methylhexane;2-methylprop-1-ene
CID 165405684

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylhexane;[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzene;2-methylhex-1-ene;(1E)-3-methyl-1-(2-methylcyclohexen-1-yl)buta-1,3-dien-2-amine;2-methylpropane;propane?
The IUPAC name of ethane;3-methylhexane;[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzene;2-methylhex-1-ene;(1E)-3-methyl-1-(2-methylcyclohexen-1-yl)buta-1,3-dien-2-amine;2-methylpropane;propane (CID 155725948) is ethane;3-methylhexane;[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzene;2-methylhex-1-ene;(1E)-3-methyl-1-(2-methylcyclohexen-1-yl)buta-1,3-dien-2-amine;2-methylpropane;propane.
What is the SMILES notation for ethane;3-methylhexane;[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzene;2-methylhex-1-ene;(1E)-3-methyl-1-(2-methylcyclohexen-1-yl)buta-1,3-dien-2-amine;2-methylpropane;propane?
The canonical SMILES for ethane;3-methylhexane;[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzene;2-methylhex-1-ene;(1E)-3-methyl-1-(2-methylcyclohexen-1-yl)buta-1,3-dien-2-amine;2-methylpropane;propane is C=C(C)/C(N)=C\C1=C(C)CCCC1.C=C(C)/C=C\C(=C)c1ccccc1.C=C(C)CCCC.CC.CC.CC(C)C.CCC.CCCC(C)CC.
What is the InChIKey of ethane;3-methylhexane;[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzene;2-methylhex-1-ene;(1E)-3-methyl-1-(2-methylcyclohexen-1-yl)buta-1,3-dien-2-amine;2-methylpropane;propane?
The InChIKey is KDARGQIDWPCJOZ-PGGSJQACSA-N. The full InChI is InChI=1S/C13H14.C12H19N.C7H14.C7H16.C4H10.C3H8.2C2H6/c1-11(2)9-10-12(3)13-7-5-4-6-8-13;1-9(2)12(13)8-11-7-5-4-6-10(11)3;1-4-5-6-7(2)3;1-4-6-7(3)5-2;1-4(2)3;1-3-2;2*1-2/h4-10H,1,3H2,2H3;8H,1,4-7,13H2,2-3H3;2,4-6H2,1,3H3;7H,4-6H2,1-3H3;4H,1-3H3;3H2,1-2H3;2*1-2H3/b10-9-;12-8+;;;;;;.
What are the key properties of ethane;3-methylhexane;[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzene;2-methylhex-1-ene;(1E)-3-methyl-1-(2-methylcyclohexen-1-yl)buta-1,3-dien-2-amine;2-methylpropane;propane?
ethane;3-methylhexane;[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzene;2-methylhex-1-ene;(1E)-3-methyl-1-(2-methylcyclohexen-1-yl)buta-1,3-dien-2-amine;2-methylpropane;propane has a molecular weight of 708.30 g/mol, XLogP of 17.84, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylhexane;[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzene;2-methylhex-1-ene;(1E)-3-methyl-1-(2-methylcyclohexen-1-yl)buta-1,3-dien-2-amine;2-methylpropane;propane is sourced from PubChem (CID 155725948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).