1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid

C23H40O5 — CID 90941493

IUPAC1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid
SMILESCCCCCC(O)CCCCC(C1(C(=O)O)CC1)C1(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H40O5/c1-5-6-7-10-17(24)11-8-9-12-18(22(13-14-22)19(25)26)23(15-16-23)20(27)28-21(2,3)4/h17-18,24H,5-16H2,1-4H3,(H,25,26)
InChIKeyMCLGDTLCKQERLN-UHFFFAOYSA-N
MW396.57 g/mol
LogP5.09
Rot. Bonds13

About 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid

1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid (PubChem CID 90941493) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid
PubChem CID90941493
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Name1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid
SMILESCCCCCC(O)CCCCC(C1(C(=O)O)CC1)C1(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H40O5/c1-5-6-7-10-17(24)11-8-9-12-18(22(13-14-22)19(25)26)23(15-16-23)20(27)28-21(2,3)4/h17-18,24H,5-16H2,1-4H3,(H,25,26)
InChIKeyMCLGDTLCKQERLN-UHFFFAOYSA-N
XLogP5.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid (CID 90941493) is 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid is CCCCCC(O)CCCCC(C1(C(=O)O)CC1)C1(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid?
The InChIKey is MCLGDTLCKQERLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O5/c1-5-6-7-10-17(24)11-8-9-12-18(22(13-14-22)19(25)26)23(15-16-23)20(27)28-21(2,3)4/h17-18,24H,5-16H2,1-4H3,(H,25,26).
What are the key properties of 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid?
1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid has a molecular weight of 396.57 g/mol, XLogP of 5.09, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90941493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).