1-(oxan-2-yl)oct-7-yn-3-ol

C13H22O2 — CID 115831796

IUPAC1-(oxan-2-yl)oct-7-yn-3-ol
SMILESC#CCCCC(O)CCC1CCCCO1
InChIInChI=1S/C13H22O2/c1-2-3-4-7-12(14)9-10-13-8-5-6-11-15-13/h1,12-14H,3-11H2
InChIKeyRLRUGNMRMJOZSY-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.50
Rot. Bonds6

About 1-(oxan-2-yl)oct-7-yn-3-ol

1-(oxan-2-yl)oct-7-yn-3-ol (PubChem CID 115831796) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(oxan-2-yl)oct-7-yn-3-ol.

Molecular Properties

Compound Name1-(oxan-2-yl)oct-7-yn-3-ol
PubChem CID115831796
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-(oxan-2-yl)oct-7-yn-3-ol
SMILESC#CCCCC(O)CCC1CCCCO1
InChIInChI=1S/C13H22O2/c1-2-3-4-7-12(14)9-10-13-8-5-6-11-15-13/h1,12-14H,3-11H2
InChIKeyRLRUGNMRMJOZSY-UHFFFAOYSA-N
XLogP2.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(oxan-2-yl)oct-7-yn-3-ylhydrazine
CID 105333319
N-methyl-1-(oxan-2-yl)oct-7-yn-3-amine
CID 105034116
1-cyclopentyl-4-(oxan-2-yl)butan-2-ol
CID 115789825
(2R)-4-[(2R)-oxan-2-yl]butan-2-ol
CID 11171126
1-cyclohexyl-3-(oxan-2-yl)propan-1-ol
CID 115802147
2-[3-(oxan-2-yl)propyl]oxane
CID 71182925
1-(oxan-2-yl)hex-5-yn-3-one
CID 114962049
4-(oxan-2-yl)-1-pyridin-2-ylbutan-2-ol
CID 66459685
1-(oxolan-2-yl)heptane-3,4-diol
CID 103454796
1,3-bis(oxan-2-yl)propan-1-amine
CID 173130870
1-cyclobutyl-3-(oxan-2-yl)propan-1-amine
CID 105049432
1-(diethylamino)-6-(oxolan-2-yl)hexan-3-ol
CID 79087658

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)oct-7-yn-3-ol?
The IUPAC name of 1-(oxan-2-yl)oct-7-yn-3-ol (CID 115831796) is 1-(oxan-2-yl)oct-7-yn-3-ol.
What is the SMILES notation for 1-(oxan-2-yl)oct-7-yn-3-ol?
The canonical SMILES for 1-(oxan-2-yl)oct-7-yn-3-ol is C#CCCCC(O)CCC1CCCCO1.
What is the InChIKey of 1-(oxan-2-yl)oct-7-yn-3-ol?
The InChIKey is RLRUGNMRMJOZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-3-4-7-12(14)9-10-13-8-5-6-11-15-13/h1,12-14H,3-11H2.
What are the key properties of 1-(oxan-2-yl)oct-7-yn-3-ol?
1-(oxan-2-yl)oct-7-yn-3-ol has a molecular weight of 210.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)oct-7-yn-3-ol is sourced from PubChem (CID 115831796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).