7-[5-(6-carboxy-4-formyloxyhexyl)furan-2-yl]-4-methylheptanoic acid

C20H30O7 — CID 121288540

IUPAC7-[5-(6-carboxy-4-formyloxyhexyl)furan-2-yl]-4-methylheptanoic acid
SMILESCC(CCCc1ccc(CCCC(CCC(=O)O)OC=O)o1)CCC(=O)O
InChIInChI=1S/C20H30O7/c1-15(8-12-19(22)23)4-2-6-17-9-10-18(27-17)7-3-5-16(26-14-21)11-13-20(24)25/h9-10,14-16H,2-8,11-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyFSPYKCCZRANWFZ-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.83
Rot. Bonds16

About 7-[5-(6-carboxy-4-formyloxyhexyl)furan-2-yl]-4-methylheptanoic acid

7-[5-(6-carboxy-4-formyloxyhexyl)furan-2-yl]-4-methylheptanoic acid (PubChem CID 121288540) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is 7-[5-(6-carboxy-4-formyloxyhexyl)furan-2-yl]-4-methylheptanoic acid.

Molecular Properties

Compound Name7-[5-(6-carboxy-4-formyloxyhexyl)furan-2-yl]-4-methylheptanoic acid
PubChem CID121288540
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name7-[5-(6-carboxy-4-formyloxyhexyl)furan-2-yl]-4-methylheptanoic acid
SMILESCC(CCCc1ccc(CCCC(CCC(=O)O)OC=O)o1)CCC(=O)O
InChIInChI=1S/C20H30O7/c1-15(8-12-19(22)23)4-2-6-17-9-10-18(27-17)7-3-5-16(26-14-21)11-13-20(24)25/h9-10,14-16H,2-8,11-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyFSPYKCCZRANWFZ-UHFFFAOYSA-N
XLogP3.83
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-formyloxyfuran-2-yl)butanoic acid
CID 121288556
6-(furan-2-ylmethylamino)-4-methylhexanoic acid
CID 65290191
ethane;4-methyloctanoic acid
CID 171811977
4,8-dimethylundecanoic acid
CID 25230729
4-methylhexadecanedioic acid;dihydrochloride
CID 89463142
4,8-dimethyldodecanoic acid
CID 5282617
7-amino-4-methylheptanoic acid
CID 57310581
(4S)-4-methyl-5-phenylpentanoic acid
CID 6995676
4-methyltetradecanoic acid
CID 23454322
[5-(hydroxymethyl)furan-2-yl]methanol;bis(6-methylheptanoic acid)
CID 118471758
sodium 2-(4-methyl-7-phenylheptyl)oxirane-2-carboxylate
CID 88684734
[(1R)-1-phenylethyl] formate
CID 76963066

Frequently Asked Questions

What is the IUPAC name of 7-[5-(6-carboxy-4-formyloxyhexyl)furan-2-yl]-4-methylheptanoic acid?
The IUPAC name of 7-[5-(6-carboxy-4-formyloxyhexyl)furan-2-yl]-4-methylheptanoic acid (CID 121288540) is 7-[5-(6-carboxy-4-formyloxyhexyl)furan-2-yl]-4-methylheptanoic acid.
What is the SMILES notation for 7-[5-(6-carboxy-4-formyloxyhexyl)furan-2-yl]-4-methylheptanoic acid?
The canonical SMILES for 7-[5-(6-carboxy-4-formyloxyhexyl)furan-2-yl]-4-methylheptanoic acid is CC(CCCc1ccc(CCCC(CCC(=O)O)OC=O)o1)CCC(=O)O.
What is the InChIKey of 7-[5-(6-carboxy-4-formyloxyhexyl)furan-2-yl]-4-methylheptanoic acid?
The InChIKey is FSPYKCCZRANWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O7/c1-15(8-12-19(22)23)4-2-6-17-9-10-18(27-17)7-3-5-16(26-14-21)11-13-20(24)25/h9-10,14-16H,2-8,11-13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 7-[5-(6-carboxy-4-formyloxyhexyl)furan-2-yl]-4-methylheptanoic acid?
7-[5-(6-carboxy-4-formyloxyhexyl)furan-2-yl]-4-methylheptanoic acid has a molecular weight of 382.45 g/mol, XLogP of 3.83, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(6-carboxy-4-formyloxyhexyl)furan-2-yl]-4-methylheptanoic acid is sourced from PubChem (CID 121288540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).