2-[5,6-bis(5-methyl-2-propan-2-ylcyclohexyl)-9-oxoxanthen-4-yl]acetic acid

C35H46O4 — CID 54075788

IUPAC2-[5,6-bis(5-methyl-2-propan-2-ylcyclohexyl)-9-oxoxanthen-4-yl]acetic acid
SMILESCC1CCC(C(C)C)C(c2ccc3c(=O)c4cccc(CC(=O)O)c4oc3c2C2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C35H46O4/c1-19(2)24-12-10-21(5)16-29(24)26-14-15-28-33(38)27-9-7-8-23(18-31(36)37)34(27)39-35(28)32(26)30-17-22(6)11-13-25(30)20(3)4/h7-9,14-15,19-22,24-25,29-30H,10-13,16-18H2,1-6H3,(H,36,37)
InChIKeyMJOOMKGFVXLLNK-UHFFFAOYSA-N
MW530.75 g/mol
LogP8.92
Rot. Bonds6

About 2-[5,6-bis(5-methyl-2-propan-2-ylcyclohexyl)-9-oxoxanthen-4-yl]acetic acid

2-[5,6-bis(5-methyl-2-propan-2-ylcyclohexyl)-9-oxoxanthen-4-yl]acetic acid (PubChem CID 54075788) has the molecular formula C35H46O4 and a molecular weight of 530.75 g/mol. Its IUPAC name is 2-[5,6-bis(5-methyl-2-propan-2-ylcyclohexyl)-9-oxoxanthen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5,6-bis(5-methyl-2-propan-2-ylcyclohexyl)-9-oxoxanthen-4-yl]acetic acid
PubChem CID54075788
Molecular FormulaC35H46O4
Molecular Weight530.75 g/mol
Exact Mass530.34
IUPAC Name2-[5,6-bis(5-methyl-2-propan-2-ylcyclohexyl)-9-oxoxanthen-4-yl]acetic acid
SMILESCC1CCC(C(C)C)C(c2ccc3c(=O)c4cccc(CC(=O)O)c4oc3c2C2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C35H46O4/c1-19(2)24-12-10-21(5)16-29(24)26-14-15-28-33(38)27-9-7-8-23(18-31(36)37)34(27)39-35(28)32(26)30-17-22(6)11-13-25(30)20(3)4/h7-9,14-15,19-22,24-25,29-30H,10-13,16-18H2,1-6H3,(H,36,37)
InChIKeyMJOOMKGFVXLLNK-UHFFFAOYSA-N
XLogP8.92
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5,6-bis(5-methyl-2-propan-2-ylcyclohexyl)-9-oxoxanthen-4-yl]acetic acid?
The IUPAC name of 2-[5,6-bis(5-methyl-2-propan-2-ylcyclohexyl)-9-oxoxanthen-4-yl]acetic acid (CID 54075788) is 2-[5,6-bis(5-methyl-2-propan-2-ylcyclohexyl)-9-oxoxanthen-4-yl]acetic acid.
What is the SMILES notation for 2-[5,6-bis(5-methyl-2-propan-2-ylcyclohexyl)-9-oxoxanthen-4-yl]acetic acid?
The canonical SMILES for 2-[5,6-bis(5-methyl-2-propan-2-ylcyclohexyl)-9-oxoxanthen-4-yl]acetic acid is CC1CCC(C(C)C)C(c2ccc3c(=O)c4cccc(CC(=O)O)c4oc3c2C2CC(C)CCC2C(C)C)C1.
What is the InChIKey of 2-[5,6-bis(5-methyl-2-propan-2-ylcyclohexyl)-9-oxoxanthen-4-yl]acetic acid?
The InChIKey is MJOOMKGFVXLLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O4/c1-19(2)24-12-10-21(5)16-29(24)26-14-15-28-33(38)27-9-7-8-23(18-31(36)37)34(27)39-35(28)32(26)30-17-22(6)11-13-25(30)20(3)4/h7-9,14-15,19-22,24-25,29-30H,10-13,16-18H2,1-6H3,(H,36,37).
What are the key properties of 2-[5,6-bis(5-methyl-2-propan-2-ylcyclohexyl)-9-oxoxanthen-4-yl]acetic acid?
2-[5,6-bis(5-methyl-2-propan-2-ylcyclohexyl)-9-oxoxanthen-4-yl]acetic acid has a molecular weight of 530.75 g/mol, XLogP of 8.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-bis(5-methyl-2-propan-2-ylcyclohexyl)-9-oxoxanthen-4-yl]acetic acid is sourced from PubChem (CID 54075788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).