1-[bis(1-carboxycyclodecyl)-hydroxymethyl]cyclodecane-1-carboxylic acid

C34H58O7 — CID 57006315

IUPAC1-[bis(1-carboxycyclodecyl)-hydroxymethyl]cyclodecane-1-carboxylic acid
SMILESO=C(O)C1(C(O)(C2(C(=O)O)CCCCCCCCC2)C2(C(=O)O)CCCCCCCCC2)CCCCCCCCC1
InChIInChI=1S/C34H58O7/c35-28(36)31(22-16-10-4-1-5-11-17-23-31)34(41,32(29(37)38)24-18-12-6-2-7-13-19-25-32)33(30(39)40)26-20-14-8-3-9-15-21-27-33/h41H,1-27H2,(H,35,36)(H,37,38)(H,39,40)
InChIKeyBAEHTSMSULDOLL-UHFFFAOYSA-N
MW578.83 g/mol
LogP8.50
Rot. Bonds6

About 1-[bis(1-carboxycyclodecyl)-hydroxymethyl]cyclodecane-1-carboxylic acid

1-[bis(1-carboxycyclodecyl)-hydroxymethyl]cyclodecane-1-carboxylic acid (PubChem CID 57006315) has the molecular formula C34H58O7 and a molecular weight of 578.83 g/mol. Its IUPAC name is 1-[bis(1-carboxycyclodecyl)-hydroxymethyl]cyclodecane-1-carboxylic acid.

Molecular Properties

Compound Name1-[bis(1-carboxycyclodecyl)-hydroxymethyl]cyclodecane-1-carboxylic acid
PubChem CID57006315
Molecular FormulaC34H58O7
Molecular Weight578.83 g/mol
Exact Mass578.42
IUPAC Name1-[bis(1-carboxycyclodecyl)-hydroxymethyl]cyclodecane-1-carboxylic acid
SMILESO=C(O)C1(C(O)(C2(C(=O)O)CCCCCCCCC2)C2(C(=O)O)CCCCCCCCC2)CCCCCCCCC1
InChIInChI=1S/C34H58O7/c35-28(36)31(22-16-10-4-1-5-11-17-23-31)34(41,32(29(37)38)24-18-12-6-2-7-13-19-25-32)33(30(39)40)26-20-14-8-3-9-15-21-27-33/h41H,1-27H2,(H,35,36)(H,37,38)(H,39,40)
InChIKeyBAEHTSMSULDOLL-UHFFFAOYSA-N
XLogP8.50
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.83
LogP ≤ 58.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(1-carboxycyclodecyl)-hydroxymethyl]cyclodecane-1-carboxylic acid?
The IUPAC name of 1-[bis(1-carboxycyclodecyl)-hydroxymethyl]cyclodecane-1-carboxylic acid (CID 57006315) is 1-[bis(1-carboxycyclodecyl)-hydroxymethyl]cyclodecane-1-carboxylic acid.
What is the SMILES notation for 1-[bis(1-carboxycyclodecyl)-hydroxymethyl]cyclodecane-1-carboxylic acid?
The canonical SMILES for 1-[bis(1-carboxycyclodecyl)-hydroxymethyl]cyclodecane-1-carboxylic acid is O=C(O)C1(C(O)(C2(C(=O)O)CCCCCCCCC2)C2(C(=O)O)CCCCCCCCC2)CCCCCCCCC1.
What is the InChIKey of 1-[bis(1-carboxycyclodecyl)-hydroxymethyl]cyclodecane-1-carboxylic acid?
The InChIKey is BAEHTSMSULDOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O7/c35-28(36)31(22-16-10-4-1-5-11-17-23-31)34(41,32(29(37)38)24-18-12-6-2-7-13-19-25-32)33(30(39)40)26-20-14-8-3-9-15-21-27-33/h41H,1-27H2,(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 1-[bis(1-carboxycyclodecyl)-hydroxymethyl]cyclodecane-1-carboxylic acid?
1-[bis(1-carboxycyclodecyl)-hydroxymethyl]cyclodecane-1-carboxylic acid has a molecular weight of 578.83 g/mol, XLogP of 8.50, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(1-carboxycyclodecyl)-hydroxymethyl]cyclodecane-1-carboxylic acid is sourced from PubChem (CID 57006315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).