1-(1-hydroxy-4,4-dimethylpentoxy)tricyclo[3.3.1.03,7]nonan-3-ol

C16H28O3 — CID 123332539

IUPAC1-(1-hydroxy-4,4-dimethylpentoxy)tricyclo[3.3.1.03,7]nonan-3-ol
SMILESCC(C)(C)CCC(O)OC12CC3CC(C1)C(O)(C3)C2
InChIInChI=1S/C16H28O3/c1-14(2,3)5-4-13(17)19-15-7-11-6-12(9-15)16(18,8-11)10-15/h11-13,17-18H,4-10H2,1-3H3
InChIKeyQESHFTKMHSUGJQ-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.84
Rot. Bonds4

About 1-(1-hydroxy-4,4-dimethylpentoxy)tricyclo[3.3.1.03,7]nonan-3-ol

1-(1-hydroxy-4,4-dimethylpentoxy)tricyclo[3.3.1.03,7]nonan-3-ol (PubChem CID 123332539) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-(1-hydroxy-4,4-dimethylpentoxy)tricyclo[3.3.1.03,7]nonan-3-ol.

Molecular Properties

Compound Name1-(1-hydroxy-4,4-dimethylpentoxy)tricyclo[3.3.1.03,7]nonan-3-ol
PubChem CID123332539
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name1-(1-hydroxy-4,4-dimethylpentoxy)tricyclo[3.3.1.03,7]nonan-3-ol
SMILESCC(C)(C)CCC(O)OC12CC3CC(C1)C(O)(C3)C2
InChIInChI=1S/C16H28O3/c1-14(2,3)5-4-13(17)19-15-7-11-6-12(9-15)16(18,8-11)10-15/h11-13,17-18H,4-10H2,1-3H3
InChIKeyQESHFTKMHSUGJQ-UHFFFAOYSA-N
XLogP2.84
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-hydroxy-4,4-dimethylpentoxy)tricyclo[3.3.1.03,7]nonan-3-ol?
The IUPAC name of 1-(1-hydroxy-4,4-dimethylpentoxy)tricyclo[3.3.1.03,7]nonan-3-ol (CID 123332539) is 1-(1-hydroxy-4,4-dimethylpentoxy)tricyclo[3.3.1.03,7]nonan-3-ol.
What is the SMILES notation for 1-(1-hydroxy-4,4-dimethylpentoxy)tricyclo[3.3.1.03,7]nonan-3-ol?
The canonical SMILES for 1-(1-hydroxy-4,4-dimethylpentoxy)tricyclo[3.3.1.03,7]nonan-3-ol is CC(C)(C)CCC(O)OC12CC3CC(C1)C(O)(C3)C2.
What is the InChIKey of 1-(1-hydroxy-4,4-dimethylpentoxy)tricyclo[3.3.1.03,7]nonan-3-ol?
The InChIKey is QESHFTKMHSUGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-14(2,3)5-4-13(17)19-15-7-11-6-12(9-15)16(18,8-11)10-15/h11-13,17-18H,4-10H2,1-3H3.
What are the key properties of 1-(1-hydroxy-4,4-dimethylpentoxy)tricyclo[3.3.1.03,7]nonan-3-ol?
1-(1-hydroxy-4,4-dimethylpentoxy)tricyclo[3.3.1.03,7]nonan-3-ol has a molecular weight of 268.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-4,4-dimethylpentoxy)tricyclo[3.3.1.03,7]nonan-3-ol is sourced from PubChem (CID 123332539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).