[1-carboxyoxy-1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] hydrogen carbonate

C25H44O6 — CID 23105910

IUPAC[1-carboxyoxy-1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] hydrogen carbonate
SMILESCC1CCC(C(C)C)C(C(C)C(OC(=O)O)(OC(=O)O)C2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C25H44O6/c1-14(2)19-10-8-16(5)12-21(19)18(7)25(30-23(26)27,31-24(28)29)22-13-17(6)9-11-20(22)15(3)4/h14-22H,8-13H2,1-7H3,(H,26,27)(H,28,29)
InChIKeyMHFXIHLLQNYKTK-UHFFFAOYSA-N
MW440.62 g/mol
LogP7.12
Rot. Bonds7

About [1-carboxyoxy-1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] hydrogen carbonate

[1-carboxyoxy-1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] hydrogen carbonate (PubChem CID 23105910) has the molecular formula C25H44O6 and a molecular weight of 440.62 g/mol. Its IUPAC name is [1-carboxyoxy-1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] hydrogen carbonate.

Molecular Properties

Compound Name[1-carboxyoxy-1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] hydrogen carbonate
PubChem CID23105910
Molecular FormulaC25H44O6
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Name[1-carboxyoxy-1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] hydrogen carbonate
SMILESCC1CCC(C(C)C)C(C(C)C(OC(=O)O)(OC(=O)O)C2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C25H44O6/c1-14(2)19-10-8-16(5)12-21(19)18(7)25(30-23(26)27,31-24(28)29)22-13-17(6)9-11-20(22)15(3)4/h14-22H,8-13H2,1-7H3,(H,26,27)(H,28,29)
InChIKeyMHFXIHLLQNYKTK-UHFFFAOYSA-N
XLogP7.12
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-carboxyoxy-1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] hydrogen carbonate?
The IUPAC name of [1-carboxyoxy-1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] hydrogen carbonate (CID 23105910) is [1-carboxyoxy-1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] hydrogen carbonate.
What is the SMILES notation for [1-carboxyoxy-1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] hydrogen carbonate?
The canonical SMILES for [1-carboxyoxy-1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] hydrogen carbonate is CC1CCC(C(C)C)C(C(C)C(OC(=O)O)(OC(=O)O)C2CC(C)CCC2C(C)C)C1.
What is the InChIKey of [1-carboxyoxy-1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] hydrogen carbonate?
The InChIKey is MHFXIHLLQNYKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O6/c1-14(2)19-10-8-16(5)12-21(19)18(7)25(30-23(26)27,31-24(28)29)22-13-17(6)9-11-20(22)15(3)4/h14-22H,8-13H2,1-7H3,(H,26,27)(H,28,29).
What are the key properties of [1-carboxyoxy-1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] hydrogen carbonate?
[1-carboxyoxy-1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] hydrogen carbonate has a molecular weight of 440.62 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxyoxy-1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] hydrogen carbonate is sourced from PubChem (CID 23105910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).