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

C24H34O4 — CID 155770646

IUPAC1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C)c(CCCCC2(C(=O)O)CC2)c1CCCCC1(C(=O)O)CC1
InChIInChI=1S/C24H34O4/c1-17-9-10-18(2)20(8-4-6-12-24(15-16-24)22(27)28)19(17)7-3-5-11-23(13-14-23)21(25)26/h9-10H,3-8,11-16H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyDPZIJORVNPBMIX-UHFFFAOYSA-N
MW386.53 g/mol
LogP5.46
Rot. Bonds12

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

1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid (PubChem CID 155770646) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is 1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
PubChem CID155770646
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C)c(CCCCC2(C(=O)O)CC2)c1CCCCC1(C(=O)O)CC1
InChIInChI=1S/C24H34O4/c1-17-9-10-18(2)20(8-4-6-12-24(15-16-24)22(27)28)19(17)7-3-5-11-23(13-14-23)21(25)26/h9-10H,3-8,11-16H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyDPZIJORVNPBMIX-UHFFFAOYSA-N
XLogP5.46
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.46
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid (CID 155770646) is 1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid is Cc1ccc(C)c(CCCCC2(C(=O)O)CC2)c1CCCCC1(C(=O)O)CC1.
What is the InChIKey of 1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid?
The InChIKey is DPZIJORVNPBMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4/c1-17-9-10-18(2)20(8-4-6-12-24(15-16-24)22(27)28)19(17)7-3-5-11-23(13-14-23)21(25)26/h9-10H,3-8,11-16H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid?
1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid has a molecular weight of 386.53 g/mol, XLogP of 5.46, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155770646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).