5-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)pentanoic acid;2-hydroxy-7-methoxy-7-oxoheptanoic acid

C18H30O10 — CID 162028248

IUPAC5-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)pentanoic acid;2-hydroxy-7-methoxy-7-oxoheptanoic acid
SMILESCC1(C)OC(=O)C(CCCCC(=O)O)O1.COC(=O)CCCCC(O)C(=O)O
InChIInChI=1S/C10H16O5.C8H14O5/c1-10(2)14-7(9(13)15-10)5-3-4-6-8(11)12;1-13-7(10)5-3-2-4-6(9)8(11)12/h7H,3-6H2,1-2H3,(H,11,12);6,9H,2-5H2,1H3,(H,11,12)
InChIKeyYVRCPSBRYLLRQB-UHFFFAOYSA-N
MW406.43 g/mol
LogP1.47
Rot. Bonds11

About 5-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)pentanoic acid;2-hydroxy-7-methoxy-7-oxoheptanoic acid

5-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)pentanoic acid;2-hydroxy-7-methoxy-7-oxoheptanoic acid (PubChem CID 162028248) has the molecular formula C18H30O10 and a molecular weight of 406.43 g/mol. Its IUPAC name is 5-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)pentanoic acid;2-hydroxy-7-methoxy-7-oxoheptanoic acid.

Molecular Properties

Compound Name5-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)pentanoic acid;2-hydroxy-7-methoxy-7-oxoheptanoic acid
PubChem CID162028248
Molecular FormulaC18H30O10
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Name5-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)pentanoic acid;2-hydroxy-7-methoxy-7-oxoheptanoic acid
SMILESCC1(C)OC(=O)C(CCCCC(=O)O)O1.COC(=O)CCCCC(O)C(=O)O
InChIInChI=1S/C10H16O5.C8H14O5/c1-10(2)14-7(9(13)15-10)5-3-4-6-8(11)12;1-13-7(10)5-3-2-4-6(9)8(11)12/h7H,3-6H2,1-2H3,(H,11,12);6,9H,2-5H2,1H3,(H,11,12)
InChIKeyYVRCPSBRYLLRQB-UHFFFAOYSA-N
XLogP1.47
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)pentanoic acid;2-hydroxy-7-methoxy-7-oxoheptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-hydroxy-9-methoxy-9-oxononanoic acid
CID 129391242
methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 129184793
2-hydroxyheptanedioic acid
CID 160889869
2-hydroxynonanedioic acid
CID 12760708
methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate
CID 10882822
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
(5R)-5-(2-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 163955242
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836
15-hydroxy-16-methoxy-16-oxohexadecanoic acid
CID 71336808
2-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989363
12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid
CID 11089588
(5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 10975778

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)pentanoic acid;2-hydroxy-7-methoxy-7-oxoheptanoic acid?
The IUPAC name of 5-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)pentanoic acid;2-hydroxy-7-methoxy-7-oxoheptanoic acid (CID 162028248) is 5-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)pentanoic acid;2-hydroxy-7-methoxy-7-oxoheptanoic acid.
What is the SMILES notation for 5-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)pentanoic acid;2-hydroxy-7-methoxy-7-oxoheptanoic acid?
The canonical SMILES for 5-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)pentanoic acid;2-hydroxy-7-methoxy-7-oxoheptanoic acid is CC1(C)OC(=O)C(CCCCC(=O)O)O1.COC(=O)CCCCC(O)C(=O)O.
What is the InChIKey of 5-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)pentanoic acid;2-hydroxy-7-methoxy-7-oxoheptanoic acid?
The InChIKey is YVRCPSBRYLLRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5.C8H14O5/c1-10(2)14-7(9(13)15-10)5-3-4-6-8(11)12;1-13-7(10)5-3-2-4-6(9)8(11)12/h7H,3-6H2,1-2H3,(H,11,12);6,9H,2-5H2,1H3,(H,11,12).
What are the key properties of 5-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)pentanoic acid;2-hydroxy-7-methoxy-7-oxoheptanoic acid?
5-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)pentanoic acid;2-hydroxy-7-methoxy-7-oxoheptanoic acid has a molecular weight of 406.43 g/mol, XLogP of 1.47, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)pentanoic acid;2-hydroxy-7-methoxy-7-oxoheptanoic acid is sourced from PubChem (CID 162028248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).