1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid

C26H38O4 — CID 155770706

IUPAC1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCCCCC2(C(=O)O)CC2)c(CCCCCCC2(C(=O)O)CC2)c1
InChIInChI=1S/C26H38O4/c1-20-11-12-21(9-6-4-8-14-26(17-18-26)24(29)30)22(19-20)10-5-2-3-7-13-25(15-16-25)23(27)28/h11-12,19H,2-10,13-18H2,1H3,(H,27,28)(H,29,30)
InChIKeyRRUTZDFUMPQHHR-UHFFFAOYSA-N
MW414.59 g/mol
LogP6.32
Rot. Bonds15

About 1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid

1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid (PubChem CID 155770706) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
PubChem CID155770706
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCCCCC2(C(=O)O)CC2)c(CCCCCCC2(C(=O)O)CC2)c1
InChIInChI=1S/C26H38O4/c1-20-11-12-21(9-6-4-8-14-26(17-18-26)24(29)30)22(19-20)10-5-2-3-7-13-25(15-16-25)23(27)28/h11-12,19H,2-10,13-18H2,1H3,(H,27,28)(H,29,30)
InChIKeyRRUTZDFUMPQHHR-UHFFFAOYSA-N
XLogP6.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-5-methylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770756
1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770841
1-[3-[2-[3-(1-carboxycyclopropyl)propyl]-4-methylphenyl]propyl]cyclopropane-1-carboxylic acid
CID 155770484
1-[4-[2-(5-carboxy-5-methylhexyl)-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770758
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-5-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770580
1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596353
1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155596512
1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771152
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771119
1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid
CID 164595174
1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 157385274
1-[6-[5-[4-(1-carboxycyclopropyl)butyl]-2-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596630

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid (CID 155770706) is 1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid is Cc1ccc(CCCCCC2(C(=O)O)CC2)c(CCCCCCC2(C(=O)O)CC2)c1.
What is the InChIKey of 1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The InChIKey is RRUTZDFUMPQHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-20-11-12-21(9-6-4-8-14-26(17-18-26)24(29)30)22(19-20)10-5-2-3-7-13-25(15-16-25)23(27)28/h11-12,19H,2-10,13-18H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid?
1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid has a molecular weight of 414.59 g/mol, XLogP of 6.32, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155770706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).