7-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid

C30H50O7 — CID 59087343

IUPAC7-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
SMILESCCC(CC(CCC(C)(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC(CC)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C30H50O7/c1-8-21(13-22(25(32)37-27(3,4)5)10-11-28(6,7)26(33)34)24(31)36-23(9-2)29-14-19-12-20(15-29)17-30(35,16-19)18-29/h19-23,35H,8-18H2,1-7H3,(H,33,34)
InChIKeyZOIVRXWOXCWDDB-UHFFFAOYSA-N
MW522.72 g/mol
LogP5.90
Rot. Bonds12

About 7-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid

7-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid (PubChem CID 59087343) has the molecular formula C30H50O7 and a molecular weight of 522.72 g/mol. Its IUPAC name is 7-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid.

Molecular Properties

Compound Name7-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
PubChem CID59087343
Molecular FormulaC30H50O7
Molecular Weight522.72 g/mol
Exact Mass522.36
IUPAC Name7-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
SMILESCCC(CC(CCC(C)(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC(CC)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C30H50O7/c1-8-21(13-22(25(32)37-27(3,4)5)10-11-28(6,7)26(33)34)24(31)36-23(9-2)29-14-19-12-20(15-29)17-30(35,16-19)18-29/h19-23,35H,8-18H2,1-7H3,(H,33,34)
InChIKeyZOIVRXWOXCWDDB-UHFFFAOYSA-N
XLogP5.90
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid?
The IUPAC name of 7-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid (CID 59087343) is 7-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid.
What is the SMILES notation for 7-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid?
The canonical SMILES for 7-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid is CCC(CC(CCC(C)(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC(CC)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 7-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid?
The InChIKey is ZOIVRXWOXCWDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O7/c1-8-21(13-22(25(32)37-27(3,4)5)10-11-28(6,7)26(33)34)24(31)36-23(9-2)29-14-19-12-20(15-29)17-30(35,16-19)18-29/h19-23,35H,8-18H2,1-7H3,(H,33,34).
What are the key properties of 7-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid?
7-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid has a molecular weight of 522.72 g/mol, XLogP of 5.90, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid is sourced from PubChem (CID 59087343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).