(3R)-1-[(1S)-1-hydroxyheptoxy]-2,2,4-trimethylpentan-3-ol

C15H32O3 — CID 3085635

IUPAC(3R)-1-[(1S)-1-hydroxyheptoxy]-2,2,4-trimethylpentan-3-ol
SMILESCCCCCC[C@@H](O)OCC(C)(C)[C@H](O)C(C)C
InChIInChI=1S/C15H32O3/c1-6-7-8-9-10-13(16)18-11-15(4,5)14(17)12(2)3/h12-14,16-17H,6-11H2,1-5H3/t13-,14+/m0/s1
InChIKeyFUHPNXVHTFTPPR-UONOGXRCSA-N
MW260.42 g/mol
LogP3.33
Rot. Bonds10

About (3R)-1-[(1S)-1-hydroxyheptoxy]-2,2,4-trimethylpentan-3-ol

(3R)-1-[(1S)-1-hydroxyheptoxy]-2,2,4-trimethylpentan-3-ol (PubChem CID 3085635) has the molecular formula C15H32O3 and a molecular weight of 260.42 g/mol. Its IUPAC name is (3R)-1-[(1S)-1-hydroxyheptoxy]-2,2,4-trimethylpentan-3-ol.

Molecular Properties

Compound Name(3R)-1-[(1S)-1-hydroxyheptoxy]-2,2,4-trimethylpentan-3-ol
PubChem CID3085635
Molecular FormulaC15H32O3
Molecular Weight260.42 g/mol
Exact Mass260.24
IUPAC Name(3R)-1-[(1S)-1-hydroxyheptoxy]-2,2,4-trimethylpentan-3-ol
SMILESCCCCCC[C@@H](O)OCC(C)(C)[C@H](O)C(C)C
InChIInChI=1S/C15H32O3/c1-6-7-8-9-10-13(16)18-11-15(4,5)14(17)12(2)3/h12-14,16-17H,6-11H2,1-5H3/t13-,14+/m0/s1
InChIKeyFUHPNXVHTFTPPR-UONOGXRCSA-N
XLogP3.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S)-1-hydroxyheptoxy]-2,2,4-trimethylpentan-3-ol?
The IUPAC name of (3R)-1-[(1S)-1-hydroxyheptoxy]-2,2,4-trimethylpentan-3-ol (CID 3085635) is (3R)-1-[(1S)-1-hydroxyheptoxy]-2,2,4-trimethylpentan-3-ol.
What is the SMILES notation for (3R)-1-[(1S)-1-hydroxyheptoxy]-2,2,4-trimethylpentan-3-ol?
The canonical SMILES for (3R)-1-[(1S)-1-hydroxyheptoxy]-2,2,4-trimethylpentan-3-ol is CCCCCC[C@@H](O)OCC(C)(C)[C@H](O)C(C)C.
What is the InChIKey of (3R)-1-[(1S)-1-hydroxyheptoxy]-2,2,4-trimethylpentan-3-ol?
The InChIKey is FUHPNXVHTFTPPR-UONOGXRCSA-N. The full InChI is InChI=1S/C15H32O3/c1-6-7-8-9-10-13(16)18-11-15(4,5)14(17)12(2)3/h12-14,16-17H,6-11H2,1-5H3/t13-,14+/m0/s1.
What are the key properties of (3R)-1-[(1S)-1-hydroxyheptoxy]-2,2,4-trimethylpentan-3-ol?
(3R)-1-[(1S)-1-hydroxyheptoxy]-2,2,4-trimethylpentan-3-ol has a molecular weight of 260.42 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S)-1-hydroxyheptoxy]-2,2,4-trimethylpentan-3-ol is sourced from PubChem (CID 3085635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).