4-[(2S,5R,6S)-5-methyl-6-pentan-3-yloxan-2-yl]butan-1-ol

C15H30O2 — CID 11139313

IUPAC4-[(2S,5R,6S)-5-methyl-6-pentan-3-yloxan-2-yl]butan-1-ol
SMILESCCC(CC)[C@H]1O[C@@H](CCCCO)CC[C@H]1C
InChIInChI=1S/C15H30O2/c1-4-13(5-2)15-12(3)9-10-14(17-15)8-6-7-11-16/h12-16H,4-11H2,1-3H3/t12-,14+,15+/m1/s1
InChIKeyJPEAVOGEZSLCPX-SNPRPXQTSA-N
MW242.40 g/mol
LogP3.77
Rot. Bonds7

About 4-[(2S,5R,6S)-5-methyl-6-pentan-3-yloxan-2-yl]butan-1-ol

4-[(2S,5R,6S)-5-methyl-6-pentan-3-yloxan-2-yl]butan-1-ol (PubChem CID 11139313) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 4-[(2S,5R,6S)-5-methyl-6-pentan-3-yloxan-2-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(2S,5R,6S)-5-methyl-6-pentan-3-yloxan-2-yl]butan-1-ol
PubChem CID11139313
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name4-[(2S,5R,6S)-5-methyl-6-pentan-3-yloxan-2-yl]butan-1-ol
SMILESCCC(CC)[C@H]1O[C@@H](CCCCO)CC[C@H]1C
InChIInChI=1S/C15H30O2/c1-4-13(5-2)15-12(3)9-10-14(17-15)8-6-7-11-16/h12-16H,4-11H2,1-3H3/t12-,14+,15+/m1/s1
InChIKeyJPEAVOGEZSLCPX-SNPRPXQTSA-N
XLogP3.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R,6S)-5-methyl-6-pentan-3-yloxan-2-yl]butan-1-ol?
The IUPAC name of 4-[(2S,5R,6S)-5-methyl-6-pentan-3-yloxan-2-yl]butan-1-ol (CID 11139313) is 4-[(2S,5R,6S)-5-methyl-6-pentan-3-yloxan-2-yl]butan-1-ol.
What is the SMILES notation for 4-[(2S,5R,6S)-5-methyl-6-pentan-3-yloxan-2-yl]butan-1-ol?
The canonical SMILES for 4-[(2S,5R,6S)-5-methyl-6-pentan-3-yloxan-2-yl]butan-1-ol is CCC(CC)[C@H]1O[C@@H](CCCCO)CC[C@H]1C.
What is the InChIKey of 4-[(2S,5R,6S)-5-methyl-6-pentan-3-yloxan-2-yl]butan-1-ol?
The InChIKey is JPEAVOGEZSLCPX-SNPRPXQTSA-N. The full InChI is InChI=1S/C15H30O2/c1-4-13(5-2)15-12(3)9-10-14(17-15)8-6-7-11-16/h12-16H,4-11H2,1-3H3/t12-,14+,15+/m1/s1.
What are the key properties of 4-[(2S,5R,6S)-5-methyl-6-pentan-3-yloxan-2-yl]butan-1-ol?
4-[(2S,5R,6S)-5-methyl-6-pentan-3-yloxan-2-yl]butan-1-ol has a molecular weight of 242.40 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R,6S)-5-methyl-6-pentan-3-yloxan-2-yl]butan-1-ol is sourced from PubChem (CID 11139313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).