7-[4-(furan-2-yl)-2-methylbut-2-enoyl]oxy-2-methylhept-2-enoic acid

C17H22O5 — CID 175079700

IUPAC7-[4-(furan-2-yl)-2-methylbut-2-enoyl]oxy-2-methylhept-2-enoic acid
SMILESCC(=CCCCCOC(=O)C(C)=CCc1ccco1)C(=O)O
InChIInChI=1S/C17H22O5/c1-13(16(18)19)7-4-3-5-11-22-17(20)14(2)9-10-15-8-6-12-21-15/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,19)
InChIKeyUUVCNVSAUGKTSY-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.51
Rot. Bonds9

About 7-[4-(furan-2-yl)-2-methylbut-2-enoyl]oxy-2-methylhept-2-enoic acid

7-[4-(furan-2-yl)-2-methylbut-2-enoyl]oxy-2-methylhept-2-enoic acid (PubChem CID 175079700) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 7-[4-(furan-2-yl)-2-methylbut-2-enoyl]oxy-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name7-[4-(furan-2-yl)-2-methylbut-2-enoyl]oxy-2-methylhept-2-enoic acid
PubChem CID175079700
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name7-[4-(furan-2-yl)-2-methylbut-2-enoyl]oxy-2-methylhept-2-enoic acid
SMILESCC(=CCCCCOC(=O)C(C)=CCc1ccco1)C(=O)O
InChIInChI=1S/C17H22O5/c1-13(16(18)19)7-4-3-5-11-22-17(20)14(2)9-10-15-8-6-12-21-15/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,19)
InChIKeyUUVCNVSAUGKTSY-UHFFFAOYSA-N
XLogP3.51
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(7-hydroxy-2-methylhept-2-enoyl)oxy-2-methylhex-2-enoic acid
CID 57086518
2-methyl-6-(2-methylbut-2-enoyloxy)hex-2-enoic acid
CID 175363881
(E)-2-methyl-9-phenoxynon-2-enoic acid
CID 118914903
2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid
CID 91283637
heptyl 2-methylhexadec-2-enoate
CID 174820936
nonyl 2-methylnon-2-enoate
CID 175301846
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid
CID 159623260
(E)-2-methyl-11-phenylmethoxyundec-2-enoic acid
CID 142611207
2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid
CID 56997764
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289

Frequently Asked Questions

What is the IUPAC name of 7-[4-(furan-2-yl)-2-methylbut-2-enoyl]oxy-2-methylhept-2-enoic acid?
The IUPAC name of 7-[4-(furan-2-yl)-2-methylbut-2-enoyl]oxy-2-methylhept-2-enoic acid (CID 175079700) is 7-[4-(furan-2-yl)-2-methylbut-2-enoyl]oxy-2-methylhept-2-enoic acid.
What is the SMILES notation for 7-[4-(furan-2-yl)-2-methylbut-2-enoyl]oxy-2-methylhept-2-enoic acid?
The canonical SMILES for 7-[4-(furan-2-yl)-2-methylbut-2-enoyl]oxy-2-methylhept-2-enoic acid is CC(=CCCCCOC(=O)C(C)=CCc1ccco1)C(=O)O.
What is the InChIKey of 7-[4-(furan-2-yl)-2-methylbut-2-enoyl]oxy-2-methylhept-2-enoic acid?
The InChIKey is UUVCNVSAUGKTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-13(16(18)19)7-4-3-5-11-22-17(20)14(2)9-10-15-8-6-12-21-15/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,19).
What are the key properties of 7-[4-(furan-2-yl)-2-methylbut-2-enoyl]oxy-2-methylhept-2-enoic acid?
7-[4-(furan-2-yl)-2-methylbut-2-enoyl]oxy-2-methylhept-2-enoic acid has a molecular weight of 306.36 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(furan-2-yl)-2-methylbut-2-enoyl]oxy-2-methylhept-2-enoic acid is sourced from PubChem (CID 175079700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).