2,6-dimethylheptane;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;2,8-dimethylnonane;2,7-dimethyloctane

C46H96 — CID 161212195

IUPAC2,6-dimethylheptane;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;2,8-dimethylnonane;2,7-dimethyloctane
SMILESCC(C)/C=C/C(C)C.CC(C)C#CC(C)C.CC(C)CCCC(C)C.CC(C)CCCCC(C)C.CC(C)CCCCCC(C)C
InChIInChI=1S/C11H24.C10H22.C9H20.C8H16.C8H14/c1-10(2)8-6-5-7-9-11(3)4;1-9(2)7-5-6-8-10(3)4;1-8(2)6-5-7-9(3)4;2*1-7(2)5-6-8(3)4/h10-11H,5-9H2,1-4H3;9-10H,5-8H2,1-4H3;8-9H,5-7H2,1-4H3;5-8H,1-4H3;7-8H,1-4H3/b;;;6-5+;
InChIKeyUWJRIBUXKHLRKO-GTYBFKMBSA-N
MW649.27 g/mol
LogP16.73
Rot. Bonds17

About 2,6-dimethylheptane;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;2,8-dimethylnonane;2,7-dimethyloctane

2,6-dimethylheptane;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;2,8-dimethylnonane;2,7-dimethyloctane (PubChem CID 161212195) has the molecular formula C46H96 and a molecular weight of 649.27 g/mol. Its IUPAC name is 2,6-dimethylheptane;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;2,8-dimethylnonane;2,7-dimethyloctane.

Molecular Properties

Compound Name2,6-dimethylheptane;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;2,8-dimethylnonane;2,7-dimethyloctane
PubChem CID161212195
Molecular FormulaC46H96
Molecular Weight649.27 g/mol
Exact Mass648.75
IUPAC Name2,6-dimethylheptane;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;2,8-dimethylnonane;2,7-dimethyloctane
SMILESCC(C)/C=C/C(C)C.CC(C)C#CC(C)C.CC(C)CCCC(C)C.CC(C)CCCCC(C)C.CC(C)CCCCCC(C)C
InChIInChI=1S/C11H24.C10H22.C9H20.C8H16.C8H14/c1-10(2)8-6-5-7-9-11(3)4;1-9(2)7-5-6-8-10(3)4;1-8(2)6-5-7-9(3)4;2*1-7(2)5-6-8(3)4/h10-11H,5-9H2,1-4H3;9-10H,5-8H2,1-4H3;8-9H,5-7H2,1-4H3;5-8H,1-4H3;7-8H,1-4H3/b;;;6-5+;
InChIKeyUWJRIBUXKHLRKO-GTYBFKMBSA-N
XLogP16.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.27
LogP ≤ 516.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene
CID 160891186
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
(Z)-2,15-dimethylhexadec-3-ene
CID 176630983
(Z)-2,13-dimethyltetradec-3-ene
CID 176630936
tris(2,7-dimethyloctane);ethane;methane
CID 159869544
6-methylheptyl-λ2-stannane
CID 175215525
methane;2-methylicosane
CID 157337652
10-methylundecane-1-thiol
CID 18538216
(E)-2,15-dimethylhexadec-8-ene
CID 176630932
(Z)-2,15-dimethylhexadec-8-ene
CID 176630952
methane;12-methyltridecanal
CID 175307429

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptane;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;2,8-dimethylnonane;2,7-dimethyloctane?
The IUPAC name of 2,6-dimethylheptane;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;2,8-dimethylnonane;2,7-dimethyloctane (CID 161212195) is 2,6-dimethylheptane;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;2,8-dimethylnonane;2,7-dimethyloctane.
What is the SMILES notation for 2,6-dimethylheptane;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;2,8-dimethylnonane;2,7-dimethyloctane?
The canonical SMILES for 2,6-dimethylheptane;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;2,8-dimethylnonane;2,7-dimethyloctane is CC(C)/C=C/C(C)C.CC(C)C#CC(C)C.CC(C)CCCC(C)C.CC(C)CCCCC(C)C.CC(C)CCCCCC(C)C.
What is the InChIKey of 2,6-dimethylheptane;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;2,8-dimethylnonane;2,7-dimethyloctane?
The InChIKey is UWJRIBUXKHLRKO-GTYBFKMBSA-N. The full InChI is InChI=1S/C11H24.C10H22.C9H20.C8H16.C8H14/c1-10(2)8-6-5-7-9-11(3)4;1-9(2)7-5-6-8-10(3)4;1-8(2)6-5-7-9(3)4;2*1-7(2)5-6-8(3)4/h10-11H,5-9H2,1-4H3;9-10H,5-8H2,1-4H3;8-9H,5-7H2,1-4H3;5-8H,1-4H3;7-8H,1-4H3/b;;;6-5+;.
What are the key properties of 2,6-dimethylheptane;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;2,8-dimethylnonane;2,7-dimethyloctane?
2,6-dimethylheptane;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;2,8-dimethylnonane;2,7-dimethyloctane has a molecular weight of 649.27 g/mol, XLogP of 16.73, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptane;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;2,8-dimethylnonane;2,7-dimethyloctane is sourced from PubChem (CID 161212195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).