methane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid

C17H44O4 — CID 160908487

IUPACmethane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid
SMILESC.C.C.C.C.C.CCCOC(=O)C(C)C(CCC)C(=O)O
InChIInChI=1S/C11H20O4.6CH4/c1-4-6-9(10(12)13)8(3)11(14)15-7-5-2;;;;;;/h8-9H,4-7H2,1-3H3,(H,12,13);6*1H4
InChIKeySQLPDSGMGRDRFJ-UHFFFAOYSA-N
MW312.53 g/mol
LogP5.89
Rot. Bonds7

About methane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid

methane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid (PubChem CID 160908487) has the molecular formula C17H44O4 and a molecular weight of 312.53 g/mol. Its IUPAC name is methane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid.

Molecular Properties

Compound Namemethane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid
PubChem CID160908487
Molecular FormulaC17H44O4
Molecular Weight312.53 g/mol
Exact Mass312.32
IUPAC Namemethane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid
SMILESC.C.C.C.C.C.CCCOC(=O)C(C)C(CCC)C(=O)O
InChIInChI=1S/C11H20O4.6CH4/c1-4-6-9(10(12)13)8(3)11(14)15-7-5-2;;;;;;/h8-9H,4-7H2,1-3H3,(H,12,13);6*1H4
InChIKeySQLPDSGMGRDRFJ-UHFFFAOYSA-N
XLogP5.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.53
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Mono(2-ethylhexyl) adipate
CID 20342
Diethylhexyl Succinate
CID 102903
Diethyl 2,3-di(propan-2-yl)butanedioate
CID 9816596
cis-MINCH
CID 155898865
2-(Butan-2-yl)butanedioic acid
CID 297219
2-Isopropylsuccinic acid 1-ethyl ester
CID 9815473
Diethyl 2-prop-1-ylsuccinate
CID 21856079
(1-Methylpropyl)succinic acid, methyl ester
CID 6430903
rac-(1R,2S)-2-(ethoxycarbonyl)cyclobutane-1-carboxylic acid
CID 129384010
(1~{S},2~{R})-2-[(4~{R})-4-methylheptoxy]carbonylcyclohexane-1-carboxylic acid
CID 166638203
Dineopentyl 2,3-diethylbutanedioate
CID 11809204
2-Isobutylsuccinic acid 1-methyl ester
CID 10130288

Frequently Asked Questions

What is the IUPAC name of methane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid?
The IUPAC name of methane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid (CID 160908487) is methane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid.
What is the SMILES notation for methane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid?
The canonical SMILES for methane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid is C.C.C.C.C.C.CCCOC(=O)C(C)C(CCC)C(=O)O.
What is the InChIKey of methane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid?
The InChIKey is SQLPDSGMGRDRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4.6CH4/c1-4-6-9(10(12)13)8(3)11(14)15-7-5-2;;;;;;/h8-9H,4-7H2,1-3H3,(H,12,13);6*1H4.
What are the key properties of methane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid?
methane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid has a molecular weight of 312.53 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid is sourced from PubChem (CID 160908487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).