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

C26H38O4 — CID 155770953

IUPAC1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCCCCCC2(C(=O)O)CC2)c(C)c1CCCCC1(OC=O)CC1
InChIInChI=1S/C26H38O4/c1-20-11-12-22(9-5-3-4-7-13-25(15-16-25)24(28)29)21(2)23(20)10-6-8-14-26(17-18-26)30-19-27/h11-12,19H,3-10,13-18H2,1-2H3,(H,28,29)
InChIKeyVFIRCEJRAFDSAX-UHFFFAOYSA-N
MW414.59 g/mol
LogP6.08
Rot. Bonds15

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

1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid (PubChem CID 155770953) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
PubChem CID155770953
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCCCCCC2(C(=O)O)CC2)c(C)c1CCCCC1(OC=O)CC1
InChIInChI=1S/C26H38O4/c1-20-11-12-22(9-5-3-4-7-13-25(15-16-25)24(28)29)21(2)23(20)10-6-8-14-26(17-18-26)30-19-27/h11-12,19H,3-10,13-18H2,1-2H3,(H,28,29)
InChIKeyVFIRCEJRAFDSAX-UHFFFAOYSA-N
XLogP6.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.08
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-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid (CID 155770953) is 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid is Cc1ccc(CCCCCCC2(C(=O)O)CC2)c(C)c1CCCCC1(OC=O)CC1.
What is the InChIKey of 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The InChIKey is VFIRCEJRAFDSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-20-11-12-22(9-5-3-4-7-13-25(15-16-25)24(28)29)21(2)23(20)10-6-8-14-26(17-18-26)30-19-27/h11-12,19H,3-10,13-18H2,1-2H3,(H,28,29).
What are the key properties of 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid has a molecular weight of 414.59 g/mol, XLogP of 6.08, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155770953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).