1,4-bis(1-adamantyl)butane-1,4-diol

C24H38O2 — CID 50907552

IUPAC1,4-bis(1-adamantyl)butane-1,4-diol
SMILESOC(CCC(O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H38O2/c25-21(23-9-15-3-16(10-23)5-17(4-15)11-23)1-2-22(26)24-12-18-6-19(13-24)8-20(7-18)14-24/h15-22,25-26H,1-14H2
InChIKeyLNINDBUCTFERQR-UHFFFAOYSA-N
MW358.57 g/mol
LogP4.92
Rot. Bonds5

About 1,4-bis(1-adamantyl)butane-1,4-diol

1,4-bis(1-adamantyl)butane-1,4-diol (PubChem CID 50907552) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is 1,4-bis(1-adamantyl)butane-1,4-diol.

Molecular Properties

Compound Name1,4-bis(1-adamantyl)butane-1,4-diol
PubChem CID50907552
Molecular FormulaC24H38O2
Molecular Weight358.57 g/mol
Exact Mass358.29
IUPAC Name1,4-bis(1-adamantyl)butane-1,4-diol
SMILESOC(CCC(O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H38O2/c25-21(23-9-15-3-16(10-23)5-17(4-15)11-23)1-2-22(26)24-12-18-6-19(13-24)8-20(7-18)14-24/h15-22,25-26H,1-14H2
InChIKeyLNINDBUCTFERQR-UHFFFAOYSA-N
XLogP4.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.57
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(1-adamantyl)butane-1,4-diol?
The IUPAC name of 1,4-bis(1-adamantyl)butane-1,4-diol (CID 50907552) is 1,4-bis(1-adamantyl)butane-1,4-diol.
What is the SMILES notation for 1,4-bis(1-adamantyl)butane-1,4-diol?
The canonical SMILES for 1,4-bis(1-adamantyl)butane-1,4-diol is OC(CCC(O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1,4-bis(1-adamantyl)butane-1,4-diol?
The InChIKey is LNINDBUCTFERQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O2/c25-21(23-9-15-3-16(10-23)5-17(4-15)11-23)1-2-22(26)24-12-18-6-19(13-24)8-20(7-18)14-24/h15-22,25-26H,1-14H2.
What are the key properties of 1,4-bis(1-adamantyl)butane-1,4-diol?
1,4-bis(1-adamantyl)butane-1,4-diol has a molecular weight of 358.57 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(1-adamantyl)butane-1,4-diol is sourced from PubChem (CID 50907552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).