ethane;2-methylbutane;3-methylhexane;3,4,5-trimethylhexa-1,2-diene

C29H68 — CID 164916151

IUPACethane;2-methylbutane;3-methylhexane;3,4,5-trimethylhexa-1,2-diene
SMILESC=C=C(C)C(C)C(C)C.CC.CC.CC.CC.CCC(C)C.CCCC(C)CC
InChIInChI=1S/C9H16.C7H16.C5H12.4C2H6/c1-6-8(4)9(5)7(2)3;1-4-6-7(3)5-2;1-4-5(2)3;4*1-2/h7,9H,1H2,2-5H3;7H,4-6H2,1-3H3;5H,4H2,1-3H3;4*1-2H3
InChIKeyQJRXIHFTMAOWMS-UHFFFAOYSA-N
MW416.86 g/mol
LogP12.00
Rot. Bonds6

About ethane;2-methylbutane;3-methylhexane;3,4,5-trimethylhexa-1,2-diene

ethane;2-methylbutane;3-methylhexane;3,4,5-trimethylhexa-1,2-diene (PubChem CID 164916151) has the molecular formula C29H68 and a molecular weight of 416.86 g/mol. Its IUPAC name is ethane;2-methylbutane;3-methylhexane;3,4,5-trimethylhexa-1,2-diene.

Molecular Properties

Compound Nameethane;2-methylbutane;3-methylhexane;3,4,5-trimethylhexa-1,2-diene
PubChem CID164916151
Molecular FormulaC29H68
Molecular Weight416.86 g/mol
Exact Mass416.53
IUPAC Nameethane;2-methylbutane;3-methylhexane;3,4,5-trimethylhexa-1,2-diene
SMILESC=C=C(C)C(C)C(C)C.CC.CC.CC.CC.CCC(C)C.CCCC(C)CC
InChIInChI=1S/C9H16.C7H16.C5H12.4C2H6/c1-6-8(4)9(5)7(2)3;1-4-6-7(3)5-2;1-4-5(2)3;4*1-2/h7,9H,1H2,2-5H3;7H,4-6H2,1-3H3;5H,4H2,1-3H3;4*1-2H3
InChIKeyQJRXIHFTMAOWMS-UHFFFAOYSA-N
XLogP12.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.86
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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3-methylhexane;3-methylpentane;pentane
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(2R,3S)-3,4-dimethylhexa-4,5-dien-2-ol
CID 130874615
ethane;3-methyl-4-propylundeca-1,2-diene
CID 143173794
ethane;3-methylheptane;propan-2-imine
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CID 163218839

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbutane;3-methylhexane;3,4,5-trimethylhexa-1,2-diene?
The IUPAC name of ethane;2-methylbutane;3-methylhexane;3,4,5-trimethylhexa-1,2-diene (CID 164916151) is ethane;2-methylbutane;3-methylhexane;3,4,5-trimethylhexa-1,2-diene.
What is the SMILES notation for ethane;2-methylbutane;3-methylhexane;3,4,5-trimethylhexa-1,2-diene?
The canonical SMILES for ethane;2-methylbutane;3-methylhexane;3,4,5-trimethylhexa-1,2-diene is C=C=C(C)C(C)C(C)C.CC.CC.CC.CC.CCC(C)C.CCCC(C)CC.
What is the InChIKey of ethane;2-methylbutane;3-methylhexane;3,4,5-trimethylhexa-1,2-diene?
The InChIKey is QJRXIHFTMAOWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16.C7H16.C5H12.4C2H6/c1-6-8(4)9(5)7(2)3;1-4-6-7(3)5-2;1-4-5(2)3;4*1-2/h7,9H,1H2,2-5H3;7H,4-6H2,1-3H3;5H,4H2,1-3H3;4*1-2H3.
What are the key properties of ethane;2-methylbutane;3-methylhexane;3,4,5-trimethylhexa-1,2-diene?
ethane;2-methylbutane;3-methylhexane;3,4,5-trimethylhexa-1,2-diene has a molecular weight of 416.86 g/mol, XLogP of 12.00, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbutane;3-methylhexane;3,4,5-trimethylhexa-1,2-diene is sourced from PubChem (CID 164916151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).