bis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one

C30H62O3 — CID 167659138

IUPACbis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one
SMILESCC(C)C(=O)C(C)C.CC(C)CC(=O)C(C)C.CC(C)CC(=O)C(C)C.CC(C)CC(C)C
InChIInChI=1S/2C8H16O.C7H14O.C7H16/c2*1-6(2)5-8(9)7(3)4;1-5(2)7(8)6(3)4;1-6(2)5-7(3)4/h2*6-7H,5H2,1-4H3;5-6H,1-4H3;6-7H,5H2,1-4H3
InChIKeyRRVNTMWLIXXKLR-UHFFFAOYSA-N
MW470.82 g/mol
LogP9.07
Rot. Bonds10

About bis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one

bis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one (PubChem CID 167659138) has the molecular formula C30H62O3 and a molecular weight of 470.82 g/mol. Its IUPAC name is bis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one.

Molecular Properties

Compound Namebis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one
PubChem CID167659138
Molecular FormulaC30H62O3
Molecular Weight470.82 g/mol
Exact Mass470.47
IUPAC Namebis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one
SMILESCC(C)C(=O)C(C)C.CC(C)CC(=O)C(C)C.CC(C)CC(=O)C(C)C.CC(C)CC(C)C
InChIInChI=1S/2C8H16O.C7H14O.C7H16/c2*1-6(2)5-8(9)7(3)4;1-5(2)7(8)6(3)4;1-6(2)5-7(3)4/h2*6-7H,5H2,1-4H3;5-6H,1-4H3;6-7H,5H2,1-4H3
InChIKeyRRVNTMWLIXXKLR-UHFFFAOYSA-N
XLogP9.07
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.82
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze bis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,7-trimethyloctane-3,5-dione
CID 559050
5-hydroxy-2-methylhexan-3-one
CID 536853
2,7-dimethyl-5-propan-2-yloctan-4-one
CID 140579631
2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one
CID 162170254
2,9-dimethyldecane-3,7-dione;2,10-dimethylundecane-4,8-dione
CID 167631647
1,1-dichloro-4-methylpentan-2-one
CID 5323818
5-hydroxy-2,6,7-trimethyloctan-3-one
CID 157142869
5-methyl-N,3-bis(2-methylpropyl)-4-oxohexanamide
CID 159197517
2,8-dimethyl-4,6-bis(2-methylpropyl)nonan-5-one
CID 174839184
2-methylpentan-3-one;4-methylpentan-2-one
CID 87147995
2,5-dimethylhexan-3-one;bis((E)-2,5-dimethylhex-3-ene);2-methyl-N-propan-2-ylpropanamide
CID 159236036
2,5-dimethylheptan-4-one
CID 12580686

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one?
The IUPAC name of bis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one (CID 167659138) is bis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one.
What is the SMILES notation for bis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one?
The canonical SMILES for bis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one is CC(C)C(=O)C(C)C.CC(C)CC(=O)C(C)C.CC(C)CC(=O)C(C)C.CC(C)CC(C)C.
What is the InChIKey of bis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one?
The InChIKey is RRVNTMWLIXXKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H16O.C7H14O.C7H16/c2*1-6(2)5-8(9)7(3)4;1-5(2)7(8)6(3)4;1-6(2)5-7(3)4/h2*6-7H,5H2,1-4H3;5-6H,1-4H3;6-7H,5H2,1-4H3.
What are the key properties of bis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one?
bis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one has a molecular weight of 470.82 g/mol, XLogP of 9.07, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one is sourced from PubChem (CID 167659138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).