1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid

C52H78O8 — CID 164595049

IUPAC1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(CCCCCC(C)(C)C(=O)O)c(CCc2cc(CCCCC3(C(=O)O)CC3)c(C)c(CCCCCC(C)(C)C(=O)O)c2C)c(CCCCC2(C(=O)O)CC2)c1C
InChIInChI=1S/C52H78O8/c1-35-33-41(20-11-9-15-25-49(5,6)45(53)54)44(43(36(35)2)22-14-18-28-52(31-32-52)48(59)60)24-23-40-34-39(19-13-17-27-51(29-30-51)47(57)58)37(3)42(38(40)4)21-12-10-16-26-50(7,8)46(55)56/h33-34H,9-32H2,1-8H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyHDLCRIBWMHUFAD-UHFFFAOYSA-N
MW831.19 g/mol
LogP12.29
Rot. Bonds29

About 1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid

1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid (PubChem CID 164595049) has the molecular formula C52H78O8 and a molecular weight of 831.19 g/mol. Its IUPAC name is 1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
PubChem CID164595049
Molecular FormulaC52H78O8
Molecular Weight831.19 g/mol
Exact Mass830.57
IUPAC Name1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(CCCCCC(C)(C)C(=O)O)c(CCc2cc(CCCCC3(C(=O)O)CC3)c(C)c(CCCCCC(C)(C)C(=O)O)c2C)c(CCCCC2(C(=O)O)CC2)c1C
InChIInChI=1S/C52H78O8/c1-35-33-41(20-11-9-15-25-49(5,6)45(53)54)44(43(36(35)2)22-14-18-28-52(31-32-52)48(59)60)24-23-40-34-39(19-13-17-27-51(29-30-51)47(57)58)37(3)42(38(40)4)21-12-10-16-26-50(7,8)46(55)56/h33-34H,9-32H2,1-8H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyHDLCRIBWMHUFAD-UHFFFAOYSA-N
XLogP12.29
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.19
LogP ≤ 512.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771094
1-[6-[2-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770622
1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596629
1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155596238
1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155596542
1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771347
1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770556
1-[5-[2-(6-carboxy-6-methylheptyl)-3,5-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771263
1-[5-[2-(5-carboxy-5-methylhexyl)-4,5-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770449
1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid
CID 157481665
1-[6-[2-(7-carboxy-7-methyloctyl)-3,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771292
1-[4-[2-(5-carboxy-5-methylhexyl)-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770758

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid (CID 164595049) is 1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid is Cc1cc(CCCCCC(C)(C)C(=O)O)c(CCc2cc(CCCCC3(C(=O)O)CC3)c(C)c(CCCCCC(C)(C)C(=O)O)c2C)c(CCCCC2(C(=O)O)CC2)c1C.
What is the InChIKey of 1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid?
The InChIKey is HDLCRIBWMHUFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H78O8/c1-35-33-41(20-11-9-15-25-49(5,6)45(53)54)44(43(36(35)2)22-14-18-28-52(31-32-52)48(59)60)24-23-40-34-39(19-13-17-27-51(29-30-51)47(57)58)37(3)42(38(40)4)21-12-10-16-26-50(7,8)46(55)56/h33-34H,9-32H2,1-8H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60).
What are the key properties of 1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid?
1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid has a molecular weight of 831.19 g/mol, XLogP of 12.29, 29 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 164595049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).