1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid

C27H40O4 — CID 155771138

IUPAC1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCCCCCC2(C(=O)O)CC2)cc1CCCCCCC1(OC=O)CC1
InChIInChI=1S/C27H40O4/c1-22-12-13-23(10-6-2-4-8-14-26(16-17-26)25(29)30)20-24(22)11-7-3-5-9-15-27(18-19-27)31-21-28/h12-13,20-21H,2-11,14-19H2,1H3,(H,29,30)
InChIKeyUBRXOOOFPVEDJE-UHFFFAOYSA-N
MW428.61 g/mol
LogP6.55
Rot. Bonds17

About 1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid

1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid (PubChem CID 155771138) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
PubChem CID155771138
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCCCCCC2(C(=O)O)CC2)cc1CCCCCCC1(OC=O)CC1
InChIInChI=1S/C27H40O4/c1-22-12-13-23(10-6-2-4-8-14-26(16-17-26)25(29)30)20-24(22)11-7-3-5-9-15-27(18-19-27)31-21-28/h12-13,20-21H,2-11,14-19H2,1H3,(H,29,30)
InChIKeyUBRXOOOFPVEDJE-UHFFFAOYSA-N
XLogP6.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771097
1-[6-[5-[4-(1-carboxycyclopropyl)butyl]-2-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596630
1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770592
1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770953
[1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate
CID 160681983
1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770624
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2-methylphenyl]-2,2-dimethylheptanoic acid
CID 155770594
1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155596512
[1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
CID 158625964
[1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate
CID 158464466
1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596503
7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid
CID 155770857

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid (CID 155771138) is 1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid is Cc1ccc(CCCCCCC2(C(=O)O)CC2)cc1CCCCCCC1(OC=O)CC1.
What is the InChIKey of 1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The InChIKey is UBRXOOOFPVEDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4/c1-22-12-13-23(10-6-2-4-8-14-26(16-17-26)25(29)30)20-24(22)11-7-3-5-9-15-27(18-19-27)31-21-28/h12-13,20-21H,2-11,14-19H2,1H3,(H,29,30).
What are the key properties of 1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid?
1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid has a molecular weight of 428.61 g/mol, XLogP of 6.55, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155771138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).