ethane;methane;4-methylheptane-2,6-dione;5-methylnonane-2,8-dione;3-methylpentane;propane

C38H96O4 — CID 157220169

IUPACethane;methane;4-methylheptane-2,6-dione;5-methylnonane-2,8-dione;3-methylpentane;propane
SMILESC.C.C.C.C.C.C.C.C.CC.CC(=O)CC(C)CC(C)=O.CC(=O)CCC(C)CCC(C)=O.CCC.CCC(C)CC
InChIInChI=1S/C10H18O2.C8H14O2.C6H14.C3H8.C2H6.9CH4/c1-8(4-6-9(2)11)5-7-10(3)12;1-6(4-7(2)9)5-8(3)10;1-4-6(3)5-2;1-3-2;1-2;;;;;;;;;/h8H,4-7H2,1-3H3;6H,4-5H2,1-3H3;6H,4-5H2,1-3H3;3H2,1-2H3;1-2H3;9*1H4
InChIKeyASWTYSJRVDVMEW-UHFFFAOYSA-N
MW617.18 g/mol
LogP14.55
Rot. Bonds12

About ethane;methane;4-methylheptane-2,6-dione;5-methylnonane-2,8-dione;3-methylpentane;propane

ethane;methane;4-methylheptane-2,6-dione;5-methylnonane-2,8-dione;3-methylpentane;propane (PubChem CID 157220169) has the molecular formula C38H96O4 and a molecular weight of 617.18 g/mol. Its IUPAC name is ethane;methane;4-methylheptane-2,6-dione;5-methylnonane-2,8-dione;3-methylpentane;propane.

Molecular Properties

Compound Nameethane;methane;4-methylheptane-2,6-dione;5-methylnonane-2,8-dione;3-methylpentane;propane
PubChem CID157220169
Molecular FormulaC38H96O4
Molecular Weight617.18 g/mol
Exact Mass616.73
IUPAC Nameethane;methane;4-methylheptane-2,6-dione;5-methylnonane-2,8-dione;3-methylpentane;propane
SMILESC.C.C.C.C.C.C.C.C.CC.CC(=O)CC(C)CC(C)=O.CC(=O)CCC(C)CCC(C)=O.CCC.CCC(C)CC
InChIInChI=1S/C10H18O2.C8H14O2.C6H14.C3H8.C2H6.9CH4/c1-8(4-6-9(2)11)5-7-10(3)12;1-6(4-7(2)9)5-8(3)10;1-4-6(3)5-2;1-3-2;1-2;;;;;;;;;/h8H,4-7H2,1-3H3;6H,4-5H2,1-3H3;6H,4-5H2,1-3H3;3H2,1-2H3;1-2H3;9*1H4
InChIKeyASWTYSJRVDVMEW-UHFFFAOYSA-N
XLogP14.55
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.18
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,7-dimethylnonan-2-one
CID 87291820
ethane;4-methylheptan-2-one
CID 142986053
(4R,6R)-4,6-dimethyloctan-2-one
CID 15199451
6,10-dimethyldodecan-2-one
CID 14707953
(5S)-5-methyl-7-(methylamino)heptan-2-one
CID 89328211
2,6-dimethylheptan-4-one;5-methylhexan-2-one
CID 88697321
5-tert-butyl-7-methylnonan-2-one
CID 71480963
5,9-dimethyl-11-sulfanylundecan-2-one
CID 121451514
4-methylpentan-2-one;propane
CID 22138072
4,7-dimethyloctan-2-one
CID 21437689
carbonic acid;3-methylpentane
CID 173481374
ethane;ethene;methane;3-methylpentane;propane
CID 144518187

Frequently Asked Questions

What is the IUPAC name of ethane;methane;4-methylheptane-2,6-dione;5-methylnonane-2,8-dione;3-methylpentane;propane?
The IUPAC name of ethane;methane;4-methylheptane-2,6-dione;5-methylnonane-2,8-dione;3-methylpentane;propane (CID 157220169) is ethane;methane;4-methylheptane-2,6-dione;5-methylnonane-2,8-dione;3-methylpentane;propane.
What is the SMILES notation for ethane;methane;4-methylheptane-2,6-dione;5-methylnonane-2,8-dione;3-methylpentane;propane?
The canonical SMILES for ethane;methane;4-methylheptane-2,6-dione;5-methylnonane-2,8-dione;3-methylpentane;propane is C.C.C.C.C.C.C.C.C.CC.CC(=O)CC(C)CC(C)=O.CC(=O)CCC(C)CCC(C)=O.CCC.CCC(C)CC.
What is the InChIKey of ethane;methane;4-methylheptane-2,6-dione;5-methylnonane-2,8-dione;3-methylpentane;propane?
The InChIKey is ASWTYSJRVDVMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.C8H14O2.C6H14.C3H8.C2H6.9CH4/c1-8(4-6-9(2)11)5-7-10(3)12;1-6(4-7(2)9)5-8(3)10;1-4-6(3)5-2;1-3-2;1-2;;;;;;;;;/h8H,4-7H2,1-3H3;6H,4-5H2,1-3H3;6H,4-5H2,1-3H3;3H2,1-2H3;1-2H3;9*1H4.
What are the key properties of ethane;methane;4-methylheptane-2,6-dione;5-methylnonane-2,8-dione;3-methylpentane;propane?
ethane;methane;4-methylheptane-2,6-dione;5-methylnonane-2,8-dione;3-methylpentane;propane has a molecular weight of 617.18 g/mol, XLogP of 14.55, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;4-methylheptane-2,6-dione;5-methylnonane-2,8-dione;3-methylpentane;propane is sourced from PubChem (CID 157220169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).