2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate

C13H20O6-2 — CID 21401700

IUPAC2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate
SMILESCOC(=O)CC(C)(C)CCCCC(C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C13H22O6/c1-13(2,8-10(14)19-3)7-5-4-6-9(11(15)16)12(17)18/h9H,4-8H2,1-3H3,(H,15,16)(H,17,18)/p-2
InChIKeyGGHAHUBXCKCZGE-UHFFFAOYSA-L
MW272.30 g/mol
LogP-0.75
Rot. Bonds9

About 2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate

2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate (PubChem CID 21401700) has the molecular formula C13H20O6-2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate.

Molecular Properties

Compound Name2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate
PubChem CID21401700
Molecular FormulaC13H20O6-2
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate
SMILESCOC(=O)CC(C)(C)CCCCC(C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C13H22O6/c1-13(2,8-10(14)19-3)7-5-4-6-9(11(15)16)12(17)18/h9H,4-8H2,1-3H3,(H,15,16)(H,17,18)/p-2
InChIKeyGGHAHUBXCKCZGE-UHFFFAOYSA-L
XLogP-0.75
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 7-chloro-3,3-dimethylheptanoate
CID 154144868
methyl 3,3-dimethylhenicosanoate
CID 575395
methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate
CID 21303575
dipotassium;2-(6,6-dimethylheptyl)propanedioate
CID 140613543
methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate
CID 20558319
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
methyl 3,3-dimethylpentanoate
CID 3757207
5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid
CID 18752654
dilithium;2-pentylpropanedioate
CID 139411543
disodium;2-undecylpropanedioate
CID 139411931
dilithium;2-decylpropanedioate
CID 139411609
disilver;2-nonylpropanedioate
CID 22008246

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate?
The IUPAC name of 2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate (CID 21401700) is 2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate.
What is the SMILES notation for 2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate?
The canonical SMILES for 2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate is COC(=O)CC(C)(C)CCCCC(C(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate?
The InChIKey is GGHAHUBXCKCZGE-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H22O6/c1-13(2,8-10(14)19-3)7-5-4-6-9(11(15)16)12(17)18/h9H,4-8H2,1-3H3,(H,15,16)(H,17,18)/p-2.
What are the key properties of 2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate?
2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate has a molecular weight of 272.30 g/mol, XLogP of -0.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate is sourced from PubChem (CID 21401700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).