2,2-dimethylbutane;(Z)-6-methylhept-3-ene;(E)-6-methylhept-3-ene;6-methylhept-3-yne;4-methylpent-1-ene;4-methylpent-1-yne

C42H82 — CID 157395151

IUPAC2,2-dimethylbutane;(Z)-6-methylhept-3-ene;(E)-6-methylhept-3-ene;6-methylhept-3-yne;4-methylpent-1-ene;4-methylpent-1-yne
SMILESC#CCC(C)C.C=CCC(C)C.CC/C=C/CC(C)C.CC/C=C\CC(C)C.CCC#CCC(C)C.CCC(C)(C)C
InChIInChI=1S/2C8H16.C8H14.C6H14.C6H12.C6H10/c3*1-4-5-6-7-8(2)3;1-5-6(2,3)4;2*1-4-5-6(2)3/h2*5-6,8H,4,7H2,1-3H3;8H,4,7H2,1-3H3;5H2,1-4H3;4,6H,1,5H2,2-3H3;1,6H,5H2,2-3H3/b6-5+;6-5-;;;;
InChIKeyBMMFLJJKJSVENM-OOZIZTPLSA-N
MW587.12 g/mol
LogP14.77
Rot. Bonds10

About 2,2-dimethylbutane;(Z)-6-methylhept-3-ene;(E)-6-methylhept-3-ene;6-methylhept-3-yne;4-methylpent-1-ene;4-methylpent-1-yne

2,2-dimethylbutane;(Z)-6-methylhept-3-ene;(E)-6-methylhept-3-ene;6-methylhept-3-yne;4-methylpent-1-ene;4-methylpent-1-yne (PubChem CID 157395151) has the molecular formula C42H82 and a molecular weight of 587.12 g/mol. Its IUPAC name is 2,2-dimethylbutane;(Z)-6-methylhept-3-ene;(E)-6-methylhept-3-ene;6-methylhept-3-yne;4-methylpent-1-ene;4-methylpent-1-yne.

Molecular Properties

Compound Name2,2-dimethylbutane;(Z)-6-methylhept-3-ene;(E)-6-methylhept-3-ene;6-methylhept-3-yne;4-methylpent-1-ene;4-methylpent-1-yne
PubChem CID157395151
Molecular FormulaC42H82
Molecular Weight587.12 g/mol
Exact Mass586.64
IUPAC Name2,2-dimethylbutane;(Z)-6-methylhept-3-ene;(E)-6-methylhept-3-ene;6-methylhept-3-yne;4-methylpent-1-ene;4-methylpent-1-yne
SMILESC#CCC(C)C.C=CCC(C)C.CC/C=C/CC(C)C.CC/C=C\CC(C)C.CCC#CCC(C)C.CCC(C)(C)C
InChIInChI=1S/2C8H16.C8H14.C6H14.C6H12.C6H10/c3*1-4-5-6-7-8(2)3;1-5-6(2,3)4;2*1-4-5-6(2)3/h2*5-6,8H,4,7H2,1-3H3;8H,4,7H2,1-3H3;5H2,1-4H3;4,6H,1,5H2,2-3H3;1,6H,5H2,2-3H3/b6-5+;6-5-;;;;
InChIKeyBMMFLJJKJSVENM-OOZIZTPLSA-N
XLogP14.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.12
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,2-dimethylbutane;(Z)-6-methylhept-3-ene;(E)-6-methylhept-3-ene;6-methylhept-3-yne;4-methylpent-1-ene;4-methylpent-1-yne with MolForge

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Related Compounds

4,7-Dimethyloct-5-en-1-yne
CID 57184871
(E)-2,2,8-trimethylnon-5-en-3-yne
CID 59001004
(3Z,6S,7E,14E,16S,18Z)-6,16-dimethyldocosa-3,7,14,18-tetraen-9,12-diyne
CID 59372846
(6E,8S,10Z)-8-methyltrideca-6,10-dien-1,4-diyne
CID 59372849
3,3,5-Trimethyloct-6-en-1-yne
CID 123165264
8-Methyldeca-1,5-dien-9-yne
CID 123619930
8,8-Dimethylnon-5-en-3-yne
CID 140990353
7-But-1-enyl-6-but-1-ynyl-8-ethenyl-6-ethynyl-7-prop-1-enyltridec-9-en-2,4-diyne
CID 140998182
6-(4-Ethenylocta-2,5-dien-4-yl)-6-ethynylundec-7-en-2,4-diyne
CID 141149890
7-Ethenyl-6-ethynyl-6-(2-methylprop-1-enyl)-7-prop-1-enylundec-8-en-2,4-diyne
CID 141201037
12-Ethynyl-12-(9-hept-1-enyloctadeca-7,10-dien-9-yl)docosa-5,13-dien-8,10-diyne
CID 141300026
(Z)-5,5-dimethylhept-3-en-1-yne;prop-1-ene
CID 142062175

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane;(Z)-6-methylhept-3-ene;(E)-6-methylhept-3-ene;6-methylhept-3-yne;4-methylpent-1-ene;4-methylpent-1-yne?
The IUPAC name of 2,2-dimethylbutane;(Z)-6-methylhept-3-ene;(E)-6-methylhept-3-ene;6-methylhept-3-yne;4-methylpent-1-ene;4-methylpent-1-yne (CID 157395151) is 2,2-dimethylbutane;(Z)-6-methylhept-3-ene;(E)-6-methylhept-3-ene;6-methylhept-3-yne;4-methylpent-1-ene;4-methylpent-1-yne.
What is the SMILES notation for 2,2-dimethylbutane;(Z)-6-methylhept-3-ene;(E)-6-methylhept-3-ene;6-methylhept-3-yne;4-methylpent-1-ene;4-methylpent-1-yne?
The canonical SMILES for 2,2-dimethylbutane;(Z)-6-methylhept-3-ene;(E)-6-methylhept-3-ene;6-methylhept-3-yne;4-methylpent-1-ene;4-methylpent-1-yne is C#CCC(C)C.C=CCC(C)C.CC/C=C/CC(C)C.CC/C=C\CC(C)C.CCC#CCC(C)C.CCC(C)(C)C.
What is the InChIKey of 2,2-dimethylbutane;(Z)-6-methylhept-3-ene;(E)-6-methylhept-3-ene;6-methylhept-3-yne;4-methylpent-1-ene;4-methylpent-1-yne?
The InChIKey is BMMFLJJKJSVENM-OOZIZTPLSA-N. The full InChI is InChI=1S/2C8H16.C8H14.C6H14.C6H12.C6H10/c3*1-4-5-6-7-8(2)3;1-5-6(2,3)4;2*1-4-5-6(2)3/h2*5-6,8H,4,7H2,1-3H3;8H,4,7H2,1-3H3;5H2,1-4H3;4,6H,1,5H2,2-3H3;1,6H,5H2,2-3H3/b6-5+;6-5-;;;;.
What are the key properties of 2,2-dimethylbutane;(Z)-6-methylhept-3-ene;(E)-6-methylhept-3-ene;6-methylhept-3-yne;4-methylpent-1-ene;4-methylpent-1-yne?
2,2-dimethylbutane;(Z)-6-methylhept-3-ene;(E)-6-methylhept-3-ene;6-methylhept-3-yne;4-methylpent-1-ene;4-methylpent-1-yne has a molecular weight of 587.12 g/mol, XLogP of 14.77, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutane;(Z)-6-methylhept-3-ene;(E)-6-methylhept-3-ene;6-methylhept-3-yne;4-methylpent-1-ene;4-methylpent-1-yne is sourced from PubChem (CID 157395151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).