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2-ethoxy-4-methylpentane;3-methylbutan-1-ol;2-methylhexane;2-propan-2-yladamantane

C33H68O2 — CID 159412026

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-ethoxy-4-methylpentane;3-methylbutan-1-ol;2-methylhexane;2-propan-2-yladamantane
SMILESCC(C)C1C2CC3CC(C2)CC1C3.CC(C)CCO.CCCCC(C)C.CCOC(C)CC(C)C
InChIInChI=1S/C13H22.C8H18O.C7H16.C5H12O/c1-8(2)13-11-4-9-3-10(6-11)7-12(13)5-9;1-5-9-8(4)6-7(2)3;1-4-5-6-7(2)3;1-5(2)3-4-6/h8-13H,3-7H2,1-2H3;7-8H,5-6H2,1-4H3;7H,4-6H2,1-3H3;5-6H,3-4H2,1-2H3
InChIKeyLORQWTJOVGCLGU-UHFFFAOYSA-N
MW496.91 g/mol
LogP10.03
Rot. Bonds10

About 2-ethoxy-4-methylpentane;3-methylbutan-1-ol;2-methylhexane;2-propan-2-yladamantane

2-ethoxy-4-methylpentane;3-methylbutan-1-ol;2-methylhexane;2-propan-2-yladamantane (PubChem CID 159412026) has the molecular formula C33H68O2 and a molecular weight of 496.91 g/mol. Its IUPAC name is 2-ethoxy-4-methylpentane;3-methylbutan-1-ol;2-methylhexane;2-propan-2-yladamantane.

Molecular Properties

Compound Name2-ethoxy-4-methylpentane;3-methylbutan-1-ol;2-methylhexane;2-propan-2-yladamantane
PubChem CID159412026
Molecular FormulaC33H68O2
Molecular Weight496.91 g/mol
Exact Mass496.52
IUPAC Name2-ethoxy-4-methylpentane;3-methylbutan-1-ol;2-methylhexane;2-propan-2-yladamantane
SMILESCC(C)C1C2CC3CC(C2)CC1C3.CC(C)CCO.CCCCC(C)C.CCOC(C)CC(C)C
InChIInChI=1S/C13H22.C8H18O.C7H16.C5H12O/c1-8(2)13-11-4-9-3-10(6-11)7-12(13)5-9;1-5-9-8(4)6-7(2)3;1-4-5-6-7(2)3;1-5(2)3-4-6/h8-13H,3-7H2,1-2H3;7-8H,5-6H2,1-4H3;7H,4-6H2,1-3H3;5-6H,3-4H2,1-2H3
InChIKeyLORQWTJOVGCLGU-UHFFFAOYSA-N
XLogP10.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.91
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-methylpentane;3-methylbutan-1-ol;2-methylhexane;2-propan-2-yladamantane?
The IUPAC name of 2-ethoxy-4-methylpentane;3-methylbutan-1-ol;2-methylhexane;2-propan-2-yladamantane (CID 159412026) is 2-ethoxy-4-methylpentane;3-methylbutan-1-ol;2-methylhexane;2-propan-2-yladamantane.
What is the SMILES notation for 2-ethoxy-4-methylpentane;3-methylbutan-1-ol;2-methylhexane;2-propan-2-yladamantane?
The canonical SMILES for 2-ethoxy-4-methylpentane;3-methylbutan-1-ol;2-methylhexane;2-propan-2-yladamantane is CC(C)C1C2CC3CC(C2)CC1C3.CC(C)CCO.CCCCC(C)C.CCOC(C)CC(C)C.
What is the InChIKey of 2-ethoxy-4-methylpentane;3-methylbutan-1-ol;2-methylhexane;2-propan-2-yladamantane?
The InChIKey is LORQWTJOVGCLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22.C8H18O.C7H16.C5H12O/c1-8(2)13-11-4-9-3-10(6-11)7-12(13)5-9;1-5-9-8(4)6-7(2)3;1-4-5-6-7(2)3;1-5(2)3-4-6/h8-13H,3-7H2,1-2H3;7-8H,5-6H2,1-4H3;7H,4-6H2,1-3H3;5-6H,3-4H2,1-2H3.
What are the key properties of 2-ethoxy-4-methylpentane;3-methylbutan-1-ol;2-methylhexane;2-propan-2-yladamantane?
2-ethoxy-4-methylpentane;3-methylbutan-1-ol;2-methylhexane;2-propan-2-yladamantane has a molecular weight of 496.91 g/mol, XLogP of 10.03, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-methylpentane;3-methylbutan-1-ol;2-methylhexane;2-propan-2-yladamantane is sourced from PubChem (CID 159412026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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