nonane-3,3-diol

C9H20O2 — CID 22472104

IUPACnonane-3,3-diol
SMILESCCCCCCC(O)(O)CC
InChIInChI=1S/C9H20O2/c1-3-5-6-7-8-9(10,11)4-2/h10-11H,3-8H2,1-2H3
InChIKeyNIJBJAZFTDPRQS-UHFFFAOYSA-N
MW160.26 g/mol
LogP2.05
Rot. Bonds6

About nonane-3,3-diol

nonane-3,3-diol (PubChem CID 22472104) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is nonane-3,3-diol.

Molecular Properties

Compound Namenonane-3,3-diol
PubChem CID22472104
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Namenonane-3,3-diol
SMILESCCCCCCC(O)(O)CC
InChIInChI=1S/C9H20O2/c1-3-5-6-7-8-9(10,11)4-2/h10-11H,3-8H2,1-2H3
InChIKeyNIJBJAZFTDPRQS-UHFFFAOYSA-N
XLogP2.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

CID 162309133
CID 162309133
octane-3,3-diol
CID 157318438
docosane-10,10-diol
CID 20528880
1-aminooctadecane-2,2-diol
CID 87604063
9-ethylheptadecan-9-ol
CID 86166082
tritriacontane-15,15,16,16-tetrol
CID 19863089
7-hexylhexadecan-7-ol
CID 141253911
triacontane-1,1,1-triol
CID 87376487
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436
dodecane-1,1,1-triol
CID 22412604
5,5-diethyldecane-3,3-diol
CID 141318506

Frequently Asked Questions

What is the IUPAC name of nonane-3,3-diol?
The IUPAC name of nonane-3,3-diol (CID 22472104) is nonane-3,3-diol.
What is the SMILES notation for nonane-3,3-diol?
The canonical SMILES for nonane-3,3-diol is CCCCCCC(O)(O)CC.
What is the InChIKey of nonane-3,3-diol?
The InChIKey is NIJBJAZFTDPRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-3-5-6-7-8-9(10,11)4-2/h10-11H,3-8H2,1-2H3.
What are the key properties of nonane-3,3-diol?
nonane-3,3-diol has a molecular weight of 160.26 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonane-3,3-diol is sourced from PubChem (CID 22472104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).