5-(3-methoxyfuran-2-yl)pentanoic acid;methyl 5-(3-methoxyfuran-2-yl)pentanoate

C21H30O8 — CID 161246757

IUPAC5-(3-methoxyfuran-2-yl)pentanoic acid;methyl 5-(3-methoxyfuran-2-yl)pentanoate
SMILESCOC(=O)CCCCc1occc1OC.COc1ccoc1CCCCC(=O)O
InChIInChI=1S/C11H16O4.C10H14O4/c1-13-9-7-8-15-10(9)5-3-4-6-11(12)14-2;1-13-8-6-7-14-9(8)4-2-3-5-10(11)12/h7-8H,3-6H2,1-2H3;6-7H,2-5H2,1H3,(H,11,12)
InChIKeyVASVFWWBPHIORI-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.26
Rot. Bonds12

About 5-(3-methoxyfuran-2-yl)pentanoic acid;methyl 5-(3-methoxyfuran-2-yl)pentanoate

5-(3-methoxyfuran-2-yl)pentanoic acid;methyl 5-(3-methoxyfuran-2-yl)pentanoate (PubChem CID 161246757) has the molecular formula C21H30O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is 5-(3-methoxyfuran-2-yl)pentanoic acid;methyl 5-(3-methoxyfuran-2-yl)pentanoate.

Molecular Properties

Compound Name5-(3-methoxyfuran-2-yl)pentanoic acid;methyl 5-(3-methoxyfuran-2-yl)pentanoate
PubChem CID161246757
Molecular FormulaC21H30O8
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Name5-(3-methoxyfuran-2-yl)pentanoic acid;methyl 5-(3-methoxyfuran-2-yl)pentanoate
SMILESCOC(=O)CCCCc1occc1OC.COc1ccoc1CCCCC(=O)O
InChIInChI=1S/C11H16O4.C10H14O4/c1-13-9-7-8-15-10(9)5-3-4-6-11(12)14-2;1-13-8-6-7-14-9(8)4-2-3-5-10(11)12/h7-8H,3-6H2,1-2H3;6-7H,2-5H2,1H3,(H,11,12)
InChIKeyVASVFWWBPHIORI-UHFFFAOYSA-N
XLogP4.26
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-(3-methylfuran-2-yl)nonanoic acid
CID 18795097
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid
CID 4158942
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836
13-methoxy-13-oxotridecanoic acid;N-methylmethanamine
CID 88504944
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
ethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid
CID 161019500
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
6-(3-bromo-4-methoxyphenyl)hexanoic acid
CID 43446926
dimethyl hexanedioate;molecular hydrogen
CID 173272620
decanoic acid;methyl hexanoate
CID 160741081

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyfuran-2-yl)pentanoic acid;methyl 5-(3-methoxyfuran-2-yl)pentanoate?
The IUPAC name of 5-(3-methoxyfuran-2-yl)pentanoic acid;methyl 5-(3-methoxyfuran-2-yl)pentanoate (CID 161246757) is 5-(3-methoxyfuran-2-yl)pentanoic acid;methyl 5-(3-methoxyfuran-2-yl)pentanoate.
What is the SMILES notation for 5-(3-methoxyfuran-2-yl)pentanoic acid;methyl 5-(3-methoxyfuran-2-yl)pentanoate?
The canonical SMILES for 5-(3-methoxyfuran-2-yl)pentanoic acid;methyl 5-(3-methoxyfuran-2-yl)pentanoate is COC(=O)CCCCc1occc1OC.COc1ccoc1CCCCC(=O)O.
What is the InChIKey of 5-(3-methoxyfuran-2-yl)pentanoic acid;methyl 5-(3-methoxyfuran-2-yl)pentanoate?
The InChIKey is VASVFWWBPHIORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4.C10H14O4/c1-13-9-7-8-15-10(9)5-3-4-6-11(12)14-2;1-13-8-6-7-14-9(8)4-2-3-5-10(11)12/h7-8H,3-6H2,1-2H3;6-7H,2-5H2,1H3,(H,11,12).
What are the key properties of 5-(3-methoxyfuran-2-yl)pentanoic acid;methyl 5-(3-methoxyfuran-2-yl)pentanoate?
5-(3-methoxyfuran-2-yl)pentanoic acid;methyl 5-(3-methoxyfuran-2-yl)pentanoate has a molecular weight of 410.46 g/mol, XLogP of 4.26, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyfuran-2-yl)pentanoic acid;methyl 5-(3-methoxyfuran-2-yl)pentanoate is sourced from PubChem (CID 161246757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).