4-[(1R)-1-hydroxyethyl]-1-propan-2-yloxyoct-7-ene-1,7-diol

C13H26O4 — CID 90224129

IUPAC4-[(1R)-1-hydroxyethyl]-1-propan-2-yloxyoct-7-ene-1,7-diol
SMILESC=C(O)CCC(CCC(O)OC(C)C)[C@@H](C)O
InChIInChI=1S/C13H26O4/c1-9(2)17-13(16)8-7-12(11(4)15)6-5-10(3)14/h9,11-16H,3,5-8H2,1-2,4H3/t11-,12?,13?/m1/s1
InChIKeyYHNVKWWSVABCLD-PNESKVBLSA-N
MW246.35 g/mol
LogP2.36
Rot. Bonds9

About 4-[(1R)-1-hydroxyethyl]-1-propan-2-yloxyoct-7-ene-1,7-diol

4-[(1R)-1-hydroxyethyl]-1-propan-2-yloxyoct-7-ene-1,7-diol (PubChem CID 90224129) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxyethyl]-1-propan-2-yloxyoct-7-ene-1,7-diol.

Molecular Properties

Compound Name4-[(1R)-1-hydroxyethyl]-1-propan-2-yloxyoct-7-ene-1,7-diol
PubChem CID90224129
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name4-[(1R)-1-hydroxyethyl]-1-propan-2-yloxyoct-7-ene-1,7-diol
SMILESC=C(O)CCC(CCC(O)OC(C)C)[C@@H](C)O
InChIInChI=1S/C13H26O4/c1-9(2)17-13(16)8-7-12(11(4)15)6-5-10(3)14/h9,11-16H,3,5-8H2,1-2,4H3/t11-,12?,13?/m1/s1
InChIKeyYHNVKWWSVABCLD-PNESKVBLSA-N
XLogP2.36
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 4-[(1R)-1-hydroxyethyl]-1-propan-2-yloxyoct-7-ene-1,7-diol?
The IUPAC name of 4-[(1R)-1-hydroxyethyl]-1-propan-2-yloxyoct-7-ene-1,7-diol (CID 90224129) is 4-[(1R)-1-hydroxyethyl]-1-propan-2-yloxyoct-7-ene-1,7-diol.
What is the SMILES notation for 4-[(1R)-1-hydroxyethyl]-1-propan-2-yloxyoct-7-ene-1,7-diol?
The canonical SMILES for 4-[(1R)-1-hydroxyethyl]-1-propan-2-yloxyoct-7-ene-1,7-diol is C=C(O)CCC(CCC(O)OC(C)C)[C@@H](C)O.
What is the InChIKey of 4-[(1R)-1-hydroxyethyl]-1-propan-2-yloxyoct-7-ene-1,7-diol?
The InChIKey is YHNVKWWSVABCLD-PNESKVBLSA-N. The full InChI is InChI=1S/C13H26O4/c1-9(2)17-13(16)8-7-12(11(4)15)6-5-10(3)14/h9,11-16H,3,5-8H2,1-2,4H3/t11-,12?,13?/m1/s1.
What are the key properties of 4-[(1R)-1-hydroxyethyl]-1-propan-2-yloxyoct-7-ene-1,7-diol?
4-[(1R)-1-hydroxyethyl]-1-propan-2-yloxyoct-7-ene-1,7-diol has a molecular weight of 246.35 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-hydroxyethyl]-1-propan-2-yloxyoct-7-ene-1,7-diol is sourced from PubChem (CID 90224129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).