methyl 7-(dioxolan-4-yl)heptanoate

C11H20O4 — CID 88634184

IUPACmethyl 7-(dioxolan-4-yl)heptanoate
SMILESCOC(=O)CCCCCCC1COOC1
InChIInChI=1S/C11H20O4/c1-13-11(12)7-5-3-2-4-6-10-8-14-15-9-10/h10H,2-9H2,1H3
InChIKeyJXORRTSFVYCPOV-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.08
Rot. Bonds7

About methyl 7-(dioxolan-4-yl)heptanoate

methyl 7-(dioxolan-4-yl)heptanoate (PubChem CID 88634184) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl 7-(dioxolan-4-yl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(dioxolan-4-yl)heptanoate
PubChem CID88634184
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namemethyl 7-(dioxolan-4-yl)heptanoate
SMILESCOC(=O)CCCCCCC1COOC1
InChIInChI=1S/C11H20O4/c1-13-11(12)7-5-3-2-4-6-10-8-14-15-9-10/h10H,2-9H2,1H3
InChIKeyJXORRTSFVYCPOV-UHFFFAOYSA-N
XLogP2.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(oxiran-2-yl)hexanoate
CID 71401806
methyl 8-[4-(2-methoxy-2-oxoethyl)cyclohexyl]octanoate
CID 4068552
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 11-(2-propylcyclopropyl)undecanoate
CID 11414874
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate
CID 101103058
methyl 9-[(1R,2R)-2-butylcyclopentyl]nonanoate
CID 14389759
methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
CID 101259180
dimethyl hexanedioate;λ2-stannane
CID 173290075

Frequently Asked Questions

What is the IUPAC name of methyl 7-(dioxolan-4-yl)heptanoate?
The IUPAC name of methyl 7-(dioxolan-4-yl)heptanoate (CID 88634184) is methyl 7-(dioxolan-4-yl)heptanoate.
What is the SMILES notation for methyl 7-(dioxolan-4-yl)heptanoate?
The canonical SMILES for methyl 7-(dioxolan-4-yl)heptanoate is COC(=O)CCCCCCC1COOC1.
What is the InChIKey of methyl 7-(dioxolan-4-yl)heptanoate?
The InChIKey is JXORRTSFVYCPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-13-11(12)7-5-3-2-4-6-10-8-14-15-9-10/h10H,2-9H2,1H3.
What are the key properties of methyl 7-(dioxolan-4-yl)heptanoate?
methyl 7-(dioxolan-4-yl)heptanoate has a molecular weight of 216.28 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(dioxolan-4-yl)heptanoate is sourced from PubChem (CID 88634184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).