4-methylnonane-5,5-diol

C10H22O2 — CID 87120608

IUPAC4-methylnonane-5,5-diol
SMILESCCCCC(O)(O)C(C)CCC
InChIInChI=1S/C10H22O2/c1-4-6-8-10(11,12)9(3)7-5-2/h9,11-12H,4-8H2,1-3H3
InChIKeyMBEDWQDNVFZYCN-UHFFFAOYSA-N
MW174.28 g/mol
LogP2.29
Rot. Bonds6

About 4-methylnonane-5,5-diol

4-methylnonane-5,5-diol (PubChem CID 87120608) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is 4-methylnonane-5,5-diol.

Molecular Properties

Compound Name4-methylnonane-5,5-diol
PubChem CID87120608
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Name4-methylnonane-5,5-diol
SMILESCCCCC(O)(O)C(C)CCC
InChIInChI=1S/C10H22O2/c1-4-6-8-10(11,12)9(3)7-5-2/h9,11-12H,4-8H2,1-3H3
InChIKeyMBEDWQDNVFZYCN-UHFFFAOYSA-N
XLogP2.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-methylnonane-5,5-diol?
The IUPAC name of 4-methylnonane-5,5-diol (CID 87120608) is 4-methylnonane-5,5-diol.
What is the SMILES notation for 4-methylnonane-5,5-diol?
The canonical SMILES for 4-methylnonane-5,5-diol is CCCCC(O)(O)C(C)CCC.
What is the InChIKey of 4-methylnonane-5,5-diol?
The InChIKey is MBEDWQDNVFZYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2/c1-4-6-8-10(11,12)9(3)7-5-2/h9,11-12H,4-8H2,1-3H3.
What are the key properties of 4-methylnonane-5,5-diol?
4-methylnonane-5,5-diol has a molecular weight of 174.28 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylnonane-5,5-diol is sourced from PubChem (CID 87120608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).