8-[1-(7-carboxyheptyl)-3-methyl-2-benzofuran-4-yl]octanoic acid;cyclopropane

C31H48O5 — CID 70628797

IUPAC8-[1-(7-carboxyheptyl)-3-methyl-2-benzofuran-4-yl]octanoic acid;cyclopropane
SMILESC1CC1.C1CC1.Cc1oc(CCCCCCCC(=O)O)c2cccc(CCCCCCCC(=O)O)c12
InChIInChI=1S/C25H36O5.2C3H6/c1-19-25-20(13-8-4-2-6-10-17-23(26)27)14-12-15-21(25)22(30-19)16-9-5-3-7-11-18-24(28)29;2*1-2-3-1/h12,14-15H,2-11,13,16-18H2,1H3,(H,26,27)(H,28,29);2*1-3H2
InChIKeyKZFCMJKIQRKYNB-UHFFFAOYSA-N
MW500.72 g/mol
LogP9.02
Rot. Bonds16

About 8-[1-(7-carboxyheptyl)-3-methyl-2-benzofuran-4-yl]octanoic acid;cyclopropane

8-[1-(7-carboxyheptyl)-3-methyl-2-benzofuran-4-yl]octanoic acid;cyclopropane (PubChem CID 70628797) has the molecular formula C31H48O5 and a molecular weight of 500.72 g/mol. Its IUPAC name is 8-[1-(7-carboxyheptyl)-3-methyl-2-benzofuran-4-yl]octanoic acid;cyclopropane.

Molecular Properties

Compound Name8-[1-(7-carboxyheptyl)-3-methyl-2-benzofuran-4-yl]octanoic acid;cyclopropane
PubChem CID70628797
Molecular FormulaC31H48O5
Molecular Weight500.72 g/mol
Exact Mass500.35
IUPAC Name8-[1-(7-carboxyheptyl)-3-methyl-2-benzofuran-4-yl]octanoic acid;cyclopropane
SMILESC1CC1.C1CC1.Cc1oc(CCCCCCCC(=O)O)c2cccc(CCCCCCCC(=O)O)c12
InChIInChI=1S/C25H36O5.2C3H6/c1-19-25-20(13-8-4-2-6-10-17-23(26)27)14-12-15-21(25)22(30-19)16-9-5-3-7-11-18-24(28)29;2*1-2-3-1/h12,14-15H,2-11,13,16-18H2,1H3,(H,26,27)(H,28,29);2*1-3H2
InChIKeyKZFCMJKIQRKYNB-UHFFFAOYSA-N
XLogP9.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-[1-(7-carboxyheptyl)-3-methyl-2-benzofuran-4-yl]octanoic acid;cyclopropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[3-(7-carboxyheptyl)-1-methyl-2-benzofuran-4-yl]octanoic acid;cyclopropane
CID 70628196
7-[6-(6-carboxyhexyl)dibenzofuran-4-yl]heptanoic acid
CID 174159795
10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid
CID 152622243
10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
CID 151550347
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
16-(2-hydroxyphenyl)hexadecanoic acid
CID 118366934
13-perylen-3-yltridecanoic acid
CID 71347967
9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid
CID 151072261
9-(3-methylfuran-2-yl)nonanoic acid
CID 18795097
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
5-(5,6,7,8-tetrahydronaphthalen-1-yl)pentanoic acid
CID 12646162
11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid
CID 69477351

Frequently Asked Questions

What is the IUPAC name of 8-[1-(7-carboxyheptyl)-3-methyl-2-benzofuran-4-yl]octanoic acid;cyclopropane?
The IUPAC name of 8-[1-(7-carboxyheptyl)-3-methyl-2-benzofuran-4-yl]octanoic acid;cyclopropane (CID 70628797) is 8-[1-(7-carboxyheptyl)-3-methyl-2-benzofuran-4-yl]octanoic acid;cyclopropane.
What is the SMILES notation for 8-[1-(7-carboxyheptyl)-3-methyl-2-benzofuran-4-yl]octanoic acid;cyclopropane?
The canonical SMILES for 8-[1-(7-carboxyheptyl)-3-methyl-2-benzofuran-4-yl]octanoic acid;cyclopropane is C1CC1.C1CC1.Cc1oc(CCCCCCCC(=O)O)c2cccc(CCCCCCCC(=O)O)c12.
What is the InChIKey of 8-[1-(7-carboxyheptyl)-3-methyl-2-benzofuran-4-yl]octanoic acid;cyclopropane?
The InChIKey is KZFCMJKIQRKYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5.2C3H6/c1-19-25-20(13-8-4-2-6-10-17-23(26)27)14-12-15-21(25)22(30-19)16-9-5-3-7-11-18-24(28)29;2*1-2-3-1/h12,14-15H,2-11,13,16-18H2,1H3,(H,26,27)(H,28,29);2*1-3H2.
What are the key properties of 8-[1-(7-carboxyheptyl)-3-methyl-2-benzofuran-4-yl]octanoic acid;cyclopropane?
8-[1-(7-carboxyheptyl)-3-methyl-2-benzofuran-4-yl]octanoic acid;cyclopropane has a molecular weight of 500.72 g/mol, XLogP of 9.02, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(7-carboxyheptyl)-3-methyl-2-benzofuran-4-yl]octanoic acid;cyclopropane is sourced from PubChem (CID 70628797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).