1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid

C25H36O4 — CID 155771097

IUPAC1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(CCCCCC2(C(=O)O)CC2)ccc1CCCCCC1(OC=O)CC1
InChIInChI=1S/C25H36O4/c1-20-18-21(8-4-2-6-12-24(14-15-24)23(27)28)10-11-22(20)9-5-3-7-13-25(16-17-25)29-19-26/h10-11,18-19H,2-9,12-17H2,1H3,(H,27,28)
InChIKeyAPGSERBEVDMEDU-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.77
Rot. Bonds15

About 1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid

1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid (PubChem CID 155771097) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid
PubChem CID155771097
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(CCCCCC2(C(=O)O)CC2)ccc1CCCCCC1(OC=O)CC1
InChIInChI=1S/C25H36O4/c1-20-18-21(8-4-2-6-12-24(14-15-24)23(27)28)10-11-22(20)9-5-3-7-13-25(16-17-25)29-19-26/h10-11,18-19H,2-9,12-17H2,1H3,(H,27,28)
InChIKeyAPGSERBEVDMEDU-UHFFFAOYSA-N
XLogP5.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.77
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-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771138
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
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2-methylphenyl]-2,2-dimethylheptanoic acid
CID 155770594
1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770624
1-[6-[5-[4-(1-carboxycyclopropyl)butyl]-2-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596630
1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596503
1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155596512
[1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate
CID 160681983
[1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate
CID 162183015
7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid
CID 155770857
[1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
CID 158625964

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid (CID 155771097) is 1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid is Cc1cc(CCCCCC2(C(=O)O)CC2)ccc1CCCCCC1(OC=O)CC1.
What is the InChIKey of 1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid?
The InChIKey is APGSERBEVDMEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-20-18-21(8-4-2-6-12-24(14-15-24)23(27)28)10-11-22(20)9-5-3-7-13-25(16-17-25)29-19-26/h10-11,18-19H,2-9,12-17H2,1H3,(H,27,28).
What are the key properties of 1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid?
1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid has a molecular weight of 400.56 g/mol, XLogP of 5.77, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155771097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).