2-[4-[5-(1-carboxycyclopropyl)pentyl]-5-(7-carboxy-7-methyloctyl)-2-hydroxyphenoxy]-1-[5-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid

C50H74O12 — CID 155596178

IUPAC2-[4-[5-(1-carboxycyclopropyl)pentyl]-5-(7-carboxy-7-methyloctyl)-2-hydroxyphenoxy]-1-[5-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(CCCCCCc1cc(OC2CC2(CCCCCc2ccc(O)c(O)c2CCCCCCC(C)(C)C(=O)O)C(=O)O)c(O)cc1CCCCCC1(C(=O)O)CC1)C(=O)O
InChIInChI=1S/C50H74O12/c1-47(2,43(54)55)25-15-7-5-11-21-36-32-40(39(52)31-35(36)20-13-9-17-27-49(29-30-49)45(58)59)62-41-33-50(41,46(60)61)28-18-10-12-19-34-23-24-38(51)42(53)37(34)22-14-6-8-16-26-48(3,4)44(56)57/h23-24,31-32,41,51-53H,5-22,25-30,33H2,1-4H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)
InChIKeyYBVYMWHUYJPKKZ-UHFFFAOYSA-N
MW867.13 g/mol
LogP11.00
Rot. Bonds32

About 2-[4-[5-(1-carboxycyclopropyl)pentyl]-5-(7-carboxy-7-methyloctyl)-2-hydroxyphenoxy]-1-[5-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid

2-[4-[5-(1-carboxycyclopropyl)pentyl]-5-(7-carboxy-7-methyloctyl)-2-hydroxyphenoxy]-1-[5-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid (PubChem CID 155596178) has the molecular formula C50H74O12 and a molecular weight of 867.13 g/mol. Its IUPAC name is 2-[4-[5-(1-carboxycyclopropyl)pentyl]-5-(7-carboxy-7-methyloctyl)-2-hydroxyphenoxy]-1-[5-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[5-(1-carboxycyclopropyl)pentyl]-5-(7-carboxy-7-methyloctyl)-2-hydroxyphenoxy]-1-[5-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
PubChem CID155596178
Molecular FormulaC50H74O12
Molecular Weight867.13 g/mol
Exact Mass866.52
IUPAC Name2-[4-[5-(1-carboxycyclopropyl)pentyl]-5-(7-carboxy-7-methyloctyl)-2-hydroxyphenoxy]-1-[5-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(CCCCCCc1cc(OC2CC2(CCCCCc2ccc(O)c(O)c2CCCCCCC(C)(C)C(=O)O)C(=O)O)c(O)cc1CCCCCC1(C(=O)O)CC1)C(=O)O
InChIInChI=1S/C50H74O12/c1-47(2,43(54)55)25-15-7-5-11-21-36-32-40(39(52)31-35(36)20-13-9-17-27-49(29-30-49)45(58)59)62-41-33-50(41,46(60)61)28-18-10-12-19-34-23-24-38(51)42(53)37(34)22-14-6-8-16-26-48(3,4)44(56)57/h23-24,31-32,41,51-53H,5-22,25-30,33H2,1-4H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)
InChIKeyYBVYMWHUYJPKKZ-UHFFFAOYSA-N
XLogP11.00
TPSA219.12 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.13
LogP ≤ 511.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(1-carboxycyclopropyl)pentyl]-5-(7-carboxy-7-methyloctyl)-2-hydroxyphenoxy]-1-[5-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[5-(1-carboxycyclopropyl)pentyl]-5-(7-carboxy-7-methyloctyl)-2-hydroxyphenoxy]-1-[5-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid (CID 155596178) is 2-[4-[5-(1-carboxycyclopropyl)pentyl]-5-(7-carboxy-7-methyloctyl)-2-hydroxyphenoxy]-1-[5-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[5-(1-carboxycyclopropyl)pentyl]-5-(7-carboxy-7-methyloctyl)-2-hydroxyphenoxy]-1-[5-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[5-(1-carboxycyclopropyl)pentyl]-5-(7-carboxy-7-methyloctyl)-2-hydroxyphenoxy]-1-[5-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid is CC(C)(CCCCCCc1cc(OC2CC2(CCCCCc2ccc(O)c(O)c2CCCCCCC(C)(C)C(=O)O)C(=O)O)c(O)cc1CCCCCC1(C(=O)O)CC1)C(=O)O.
What is the InChIKey of 2-[4-[5-(1-carboxycyclopropyl)pentyl]-5-(7-carboxy-7-methyloctyl)-2-hydroxyphenoxy]-1-[5-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
The InChIKey is YBVYMWHUYJPKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74O12/c1-47(2,43(54)55)25-15-7-5-11-21-36-32-40(39(52)31-35(36)20-13-9-17-27-49(29-30-49)45(58)59)62-41-33-50(41,46(60)61)28-18-10-12-19-34-23-24-38(51)42(53)37(34)22-14-6-8-16-26-48(3,4)44(56)57/h23-24,31-32,41,51-53H,5-22,25-30,33H2,1-4H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61).
What are the key properties of 2-[4-[5-(1-carboxycyclopropyl)pentyl]-5-(7-carboxy-7-methyloctyl)-2-hydroxyphenoxy]-1-[5-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
2-[4-[5-(1-carboxycyclopropyl)pentyl]-5-(7-carboxy-7-methyloctyl)-2-hydroxyphenoxy]-1-[5-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid has a molecular weight of 867.13 g/mol, XLogP of 11.00, 32 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(1-carboxycyclopropyl)pentyl]-5-(7-carboxy-7-methyloctyl)-2-hydroxyphenoxy]-1-[5-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155596178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).