6-chloro-5-(3-hydroxypropyl)octane-1,4,8-triol

C11H23ClO4 — CID 123578018

IUPAC6-chloro-5-(3-hydroxypropyl)octane-1,4,8-triol
SMILESOCCCC(O)C(CCCO)C(Cl)CCO
InChIInChI=1S/C11H23ClO4/c12-10(5-8-15)9(3-1-6-13)11(16)4-2-7-14/h9-11,13-16H,1-8H2
InChIKeyFNJCYJNTIRDJFH-UHFFFAOYSA-N
MW254.75 g/mol
LogP0.50
Rot. Bonds10

About 6-chloro-5-(3-hydroxypropyl)octane-1,4,8-triol

6-chloro-5-(3-hydroxypropyl)octane-1,4,8-triol (PubChem CID 123578018) has the molecular formula C11H23ClO4 and a molecular weight of 254.75 g/mol. Its IUPAC name is 6-chloro-5-(3-hydroxypropyl)octane-1,4,8-triol.

Molecular Properties

Compound Name6-chloro-5-(3-hydroxypropyl)octane-1,4,8-triol
PubChem CID123578018
Molecular FormulaC11H23ClO4
Molecular Weight254.75 g/mol
Exact Mass254.13
IUPAC Name6-chloro-5-(3-hydroxypropyl)octane-1,4,8-triol
SMILESOCCCC(O)C(CCCO)C(Cl)CCO
InChIInChI=1S/C11H23ClO4/c12-10(5-8-15)9(3-1-6-13)11(16)4-2-7-14/h9-11,13-16H,1-8H2
InChIKeyFNJCYJNTIRDJFH-UHFFFAOYSA-N
XLogP0.50
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.75
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-dichlorodecane-1,3,6,10-tetrol
CID 19107662
tridecane-1,4,5,13-tetrol
CID 57164237
hexane-1,2,3,6-tetrol
CID 5209802
5,5-bis(sulfanyl)pentane-1,4-diol
CID 89422392
4,4-dichlorobutane-1,3-diol
CID 22137487
butane-1,3-diol;butane-1,4-diol
CID 18381145
4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid
CID 57220607
2-(1,4-dihydroxybutyl)butanedioic acid
CID 57283880
dodecane-1,6,7,11-tetrol
CID 88790738
5-(1,2-dihydroxyethyl)nonane-1,4,6,8-tetrol
CID 90765548
nonane-1,2,3,9-tetrol
CID 87488161
5-chlorononane-1,9-diol
CID 87402424

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(3-hydroxypropyl)octane-1,4,8-triol?
The IUPAC name of 6-chloro-5-(3-hydroxypropyl)octane-1,4,8-triol (CID 123578018) is 6-chloro-5-(3-hydroxypropyl)octane-1,4,8-triol.
What is the SMILES notation for 6-chloro-5-(3-hydroxypropyl)octane-1,4,8-triol?
The canonical SMILES for 6-chloro-5-(3-hydroxypropyl)octane-1,4,8-triol is OCCCC(O)C(CCCO)C(Cl)CCO.
What is the InChIKey of 6-chloro-5-(3-hydroxypropyl)octane-1,4,8-triol?
The InChIKey is FNJCYJNTIRDJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClO4/c12-10(5-8-15)9(3-1-6-13)11(16)4-2-7-14/h9-11,13-16H,1-8H2.
What are the key properties of 6-chloro-5-(3-hydroxypropyl)octane-1,4,8-triol?
6-chloro-5-(3-hydroxypropyl)octane-1,4,8-triol has a molecular weight of 254.75 g/mol, XLogP of 0.50, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(3-hydroxypropyl)octane-1,4,8-triol is sourced from PubChem (CID 123578018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).