bis(3-ethyl-2,5-dimethylhexane);2,3,5-trimethylhexane

C29H64 — CID 158124922

IUPACbis(3-ethyl-2,5-dimethylhexane);2,3,5-trimethylhexane
SMILESCC(C)CC(C)C(C)C.CCC(CC(C)C)C(C)C.CCC(CC(C)C)C(C)C
InChIInChI=1S/2C10H22.C9H20/c2*1-6-10(9(4)5)7-8(2)3;1-7(2)6-9(5)8(3)4/h2*8-10H,6-7H2,1-5H3;7-9H,6H2,1-5H3
InChIKeyFSAYYRSRQGKBDY-UHFFFAOYSA-N
MW412.83 g/mol
LogP10.75
Rot. Bonds11

About bis(3-ethyl-2,5-dimethylhexane);2,3,5-trimethylhexane

bis(3-ethyl-2,5-dimethylhexane);2,3,5-trimethylhexane (PubChem CID 158124922) has the molecular formula C29H64 and a molecular weight of 412.83 g/mol. Its IUPAC name is bis(3-ethyl-2,5-dimethylhexane);2,3,5-trimethylhexane.

Molecular Properties

Compound Namebis(3-ethyl-2,5-dimethylhexane);2,3,5-trimethylhexane
PubChem CID158124922
Molecular FormulaC29H64
Molecular Weight412.83 g/mol
Exact Mass412.50
IUPAC Namebis(3-ethyl-2,5-dimethylhexane);2,3,5-trimethylhexane
SMILESCC(C)CC(C)C(C)C.CCC(CC(C)C)C(C)C.CCC(CC(C)C)C(C)C
InChIInChI=1S/2C10H22.C9H20/c2*1-6-10(9(4)5)7-8(2)3;1-7(2)6-9(5)8(3)4/h2*8-10H,6-7H2,1-5H3;7-9H,6H2,1-5H3
InChIKeyFSAYYRSRQGKBDY-UHFFFAOYSA-N
XLogP10.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.83
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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2,3-dimethylbutane;2,3-dimethylpentane;2,4-dimethylpentane
CID 159853039
5-hexan-3-yl-2,3,4,6,8-pentamethylnonane
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2-methyl-4-propan-2-ylheptane
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4-ethyl-2,3,6,8-tetramethylnonane
CID 123780298
3-ethyl-2-methyl-5-(2-methylpropyl)nonane
CID 123359342
(3R,5R)-2,3,5,6-tetramethylheptane
CID 102426642
(5R)-2,3,5-trimethylheptane
CID 59882960
alumane;2,4,5-trimethylheptane
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ethane;2,4,5-trimethylheptane
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Frequently Asked Questions

What is the IUPAC name of bis(3-ethyl-2,5-dimethylhexane);2,3,5-trimethylhexane?
The IUPAC name of bis(3-ethyl-2,5-dimethylhexane);2,3,5-trimethylhexane (CID 158124922) is bis(3-ethyl-2,5-dimethylhexane);2,3,5-trimethylhexane.
What is the SMILES notation for bis(3-ethyl-2,5-dimethylhexane);2,3,5-trimethylhexane?
The canonical SMILES for bis(3-ethyl-2,5-dimethylhexane);2,3,5-trimethylhexane is CC(C)CC(C)C(C)C.CCC(CC(C)C)C(C)C.CCC(CC(C)C)C(C)C.
What is the InChIKey of bis(3-ethyl-2,5-dimethylhexane);2,3,5-trimethylhexane?
The InChIKey is FSAYYRSRQGKBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H22.C9H20/c2*1-6-10(9(4)5)7-8(2)3;1-7(2)6-9(5)8(3)4/h2*8-10H,6-7H2,1-5H3;7-9H,6H2,1-5H3.
What are the key properties of bis(3-ethyl-2,5-dimethylhexane);2,3,5-trimethylhexane?
bis(3-ethyl-2,5-dimethylhexane);2,3,5-trimethylhexane has a molecular weight of 412.83 g/mol, XLogP of 10.75, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethyl-2,5-dimethylhexane);2,3,5-trimethylhexane is sourced from PubChem (CID 158124922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).