octane-3,3-diol

C16H36O4 — CID 157318438

IUPACoctane-3,3-diol
SMILESCCCCCC(O)(O)CC.CCCCCC(O)(O)CC
InChIInChI=1S/2C8H18O2/c2*1-3-5-6-7-8(9,10)4-2/h2*9-10H,3-7H2,1-2H3
InChIKeyBDWNWRAULXNICD-UHFFFAOYSA-N
MW292.46 g/mol
LogP3.32
Rot. Bonds10

About octane-3,3-diol

octane-3,3-diol (PubChem CID 157318438) has the molecular formula C16H36O4 and a molecular weight of 292.46 g/mol. Its IUPAC name is octane-3,3-diol.

Molecular Properties

Compound Nameoctane-3,3-diol
PubChem CID157318438
Molecular FormulaC16H36O4
Molecular Weight292.46 g/mol
Exact Mass292.26
IUPAC Nameoctane-3,3-diol
SMILESCCCCCC(O)(O)CC.CCCCCC(O)(O)CC
InChIInChI=1S/2C8H18O2/c2*1-3-5-6-7-8(9,10)4-2/h2*9-10H,3-7H2,1-2H3
InChIKeyBDWNWRAULXNICD-UHFFFAOYSA-N
XLogP3.32
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

nonane-3,3-diol
CID 22472104
CID 162309133
CID 162309133
docosane-10,10-diol
CID 20528880
5,5-diethyldecane-3,3-diol
CID 141318506
1-aminooctadecane-2,2-diol
CID 87604063
9-ethylheptadecan-9-ol
CID 86166082
tritriacontane-15,15,16,16-tetrol
CID 19863089
triacontane-1,1,1-triol
CID 87376487
7-hexylhexadecan-7-ol
CID 141253911
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436
dodecane-1,1,1-triol
CID 22412604

Frequently Asked Questions

What is the IUPAC name of octane-3,3-diol?
The IUPAC name of octane-3,3-diol (CID 157318438) is octane-3,3-diol.
What is the SMILES notation for octane-3,3-diol?
The canonical SMILES for octane-3,3-diol is CCCCCC(O)(O)CC.CCCCCC(O)(O)CC.
What is the InChIKey of octane-3,3-diol?
The InChIKey is BDWNWRAULXNICD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18O2/c2*1-3-5-6-7-8(9,10)4-2/h2*9-10H,3-7H2,1-2H3.
What are the key properties of octane-3,3-diol?
octane-3,3-diol has a molecular weight of 292.46 g/mol, XLogP of 3.32, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octane-3,3-diol is sourced from PubChem (CID 157318438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).