7-(4,4-dimethylpentoxy)-2,6-dimethyl-4,7-dioxoheptanoic acid;8-(4,4-dimethylpentoxy)-2,7-dimethyl-5,8-dioxooctanoic acid;methane

C34H62O10 — CID 160534636

IUPAC7-(4,4-dimethylpentoxy)-2,6-dimethyl-4,7-dioxoheptanoic acid;8-(4,4-dimethylpentoxy)-2,7-dimethyl-5,8-dioxooctanoic acid;methane
SMILESC.CC(CC(=O)CC(C)C(=O)OCCCC(C)(C)C)C(=O)O.CC(CCC(=O)CC(C)C(=O)OCCCC(C)(C)C)C(=O)O
InChIInChI=1S/C17H30O5.C16H28O5.CH4/c1-12(15(19)20)7-8-14(18)11-13(2)16(21)22-10-6-9-17(3,4)5;1-11(14(18)19)9-13(17)10-12(2)15(20)21-8-6-7-16(3,4)5;/h12-13H,6-11H2,1-5H3,(H,19,20);11-12H,6-10H2,1-5H3,(H,18,19);1H4
InChIKeyQVZKGXYMTFANHI-UHFFFAOYSA-N
MW630.86 g/mol
LogP7.15
Rot. Bonds19

About 7-(4,4-dimethylpentoxy)-2,6-dimethyl-4,7-dioxoheptanoic acid;8-(4,4-dimethylpentoxy)-2,7-dimethyl-5,8-dioxooctanoic acid;methane

7-(4,4-dimethylpentoxy)-2,6-dimethyl-4,7-dioxoheptanoic acid;8-(4,4-dimethylpentoxy)-2,7-dimethyl-5,8-dioxooctanoic acid;methane (PubChem CID 160534636) has the molecular formula C34H62O10 and a molecular weight of 630.86 g/mol. Its IUPAC name is 7-(4,4-dimethylpentoxy)-2,6-dimethyl-4,7-dioxoheptanoic acid;8-(4,4-dimethylpentoxy)-2,7-dimethyl-5,8-dioxooctanoic acid;methane.

Molecular Properties

Compound Name7-(4,4-dimethylpentoxy)-2,6-dimethyl-4,7-dioxoheptanoic acid;8-(4,4-dimethylpentoxy)-2,7-dimethyl-5,8-dioxooctanoic acid;methane
PubChem CID160534636
Molecular FormulaC34H62O10
Molecular Weight630.86 g/mol
Exact Mass630.43
IUPAC Name7-(4,4-dimethylpentoxy)-2,6-dimethyl-4,7-dioxoheptanoic acid;8-(4,4-dimethylpentoxy)-2,7-dimethyl-5,8-dioxooctanoic acid;methane
SMILESC.CC(CC(=O)CC(C)C(=O)OCCCC(C)(C)C)C(=O)O.CC(CCC(=O)CC(C)C(=O)OCCCC(C)(C)C)C(=O)O
InChIInChI=1S/C17H30O5.C16H28O5.CH4/c1-12(15(19)20)7-8-14(18)11-13(2)16(21)22-10-6-9-17(3,4)5;1-11(14(18)19)9-13(17)10-12(2)15(20)21-8-6-7-16(3,4)5;/h12-13H,6-11H2,1-5H3,(H,19,20);11-12H,6-10H2,1-5H3,(H,18,19);1H4
InChIKeyQVZKGXYMTFANHI-UHFFFAOYSA-N
XLogP7.15
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.86
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4,4-dimethylpentoxy)-2,6-dimethyl-4,7-dioxoheptanoic acid;8-(4,4-dimethylpentoxy)-2,7-dimethyl-5,8-dioxooctanoic acid;methane?
The IUPAC name of 7-(4,4-dimethylpentoxy)-2,6-dimethyl-4,7-dioxoheptanoic acid;8-(4,4-dimethylpentoxy)-2,7-dimethyl-5,8-dioxooctanoic acid;methane (CID 160534636) is 7-(4,4-dimethylpentoxy)-2,6-dimethyl-4,7-dioxoheptanoic acid;8-(4,4-dimethylpentoxy)-2,7-dimethyl-5,8-dioxooctanoic acid;methane.
What is the SMILES notation for 7-(4,4-dimethylpentoxy)-2,6-dimethyl-4,7-dioxoheptanoic acid;8-(4,4-dimethylpentoxy)-2,7-dimethyl-5,8-dioxooctanoic acid;methane?
The canonical SMILES for 7-(4,4-dimethylpentoxy)-2,6-dimethyl-4,7-dioxoheptanoic acid;8-(4,4-dimethylpentoxy)-2,7-dimethyl-5,8-dioxooctanoic acid;methane is C.CC(CC(=O)CC(C)C(=O)OCCCC(C)(C)C)C(=O)O.CC(CCC(=O)CC(C)C(=O)OCCCC(C)(C)C)C(=O)O.
What is the InChIKey of 7-(4,4-dimethylpentoxy)-2,6-dimethyl-4,7-dioxoheptanoic acid;8-(4,4-dimethylpentoxy)-2,7-dimethyl-5,8-dioxooctanoic acid;methane?
The InChIKey is QVZKGXYMTFANHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5.C16H28O5.CH4/c1-12(15(19)20)7-8-14(18)11-13(2)16(21)22-10-6-9-17(3,4)5;1-11(14(18)19)9-13(17)10-12(2)15(20)21-8-6-7-16(3,4)5;/h12-13H,6-11H2,1-5H3,(H,19,20);11-12H,6-10H2,1-5H3,(H,18,19);1H4.
What are the key properties of 7-(4,4-dimethylpentoxy)-2,6-dimethyl-4,7-dioxoheptanoic acid;8-(4,4-dimethylpentoxy)-2,7-dimethyl-5,8-dioxooctanoic acid;methane?
7-(4,4-dimethylpentoxy)-2,6-dimethyl-4,7-dioxoheptanoic acid;8-(4,4-dimethylpentoxy)-2,7-dimethyl-5,8-dioxooctanoic acid;methane has a molecular weight of 630.86 g/mol, XLogP of 7.15, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4-dimethylpentoxy)-2,6-dimethyl-4,7-dioxoheptanoic acid;8-(4,4-dimethylpentoxy)-2,7-dimethyl-5,8-dioxooctanoic acid;methane is sourced from PubChem (CID 160534636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).