1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid

C28H42O4 — CID 155770592

IUPAC1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCCCCCC2(C(=O)O)CC2)c(C)c1CCCCCCC1(OC=O)CC1
InChIInChI=1S/C28H42O4/c1-22-13-14-24(11-7-3-5-9-15-27(17-18-27)26(30)31)23(2)25(22)12-8-4-6-10-16-28(19-20-28)32-21-29/h13-14,21H,3-12,15-20H2,1-2H3,(H,30,31)
InChIKeyKEPCUIJHJLUPAI-UHFFFAOYSA-N
MW442.64 g/mol
LogP6.86
Rot. Bonds17

About 1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid

1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid (PubChem CID 155770592) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is 1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
PubChem CID155770592
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCCCCCC2(C(=O)O)CC2)c(C)c1CCCCCCC1(OC=O)CC1
InChIInChI=1S/C28H42O4/c1-22-13-14-24(11-7-3-5-9-15-27(17-18-27)26(30)31)23(2)25(22)12-8-4-6-10-16-28(19-20-28)32-21-29/h13-14,21H,3-12,15-20H2,1-2H3,(H,30,31)
InChIKeyKEPCUIJHJLUPAI-UHFFFAOYSA-N
XLogP6.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.86
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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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid (CID 155770592) is 1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid is Cc1ccc(CCCCCCC2(C(=O)O)CC2)c(C)c1CCCCCCC1(OC=O)CC1.
What is the InChIKey of 1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The InChIKey is KEPCUIJHJLUPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4/c1-22-13-14-24(11-7-3-5-9-15-27(17-18-27)26(30)31)23(2)25(22)12-8-4-6-10-16-28(19-20-28)32-21-29/h13-14,21H,3-12,15-20H2,1-2H3,(H,30,31).
What are the key properties of 1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid has a molecular weight of 442.64 g/mol, XLogP of 6.86, 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]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155770592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).