2-methyloct-1-ene-1,3-diol

C9H18O2 — CID 173308753

IUPAC2-methyloct-1-ene-1,3-diol
SMILESCCCCCC(O)C(C)=CO
InChIInChI=1S/C9H18O2/c1-3-4-5-6-9(11)8(2)7-10/h7,9-11H,3-6H2,1-2H3
InChIKeyNKOHXIXOOQXTIA-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.39
Rot. Bonds5

About 2-methyloct-1-ene-1,3-diol

2-methyloct-1-ene-1,3-diol (PubChem CID 173308753) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-methyloct-1-ene-1,3-diol.

Molecular Properties

Compound Name2-methyloct-1-ene-1,3-diol
PubChem CID173308753
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2-methyloct-1-ene-1,3-diol
SMILESCCCCCC(O)C(C)=CO
InChIInChI=1S/C9H18O2/c1-3-4-5-6-9(11)8(2)7-10/h7,9-11H,3-6H2,1-2H3
InChIKeyNKOHXIXOOQXTIA-UHFFFAOYSA-N
XLogP2.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(E)-5-hydroxy-4-methyldec-3-enal
CID 87291146
3-hydroxydecan-2-one
CID 12524096
(E)-5-hydroxy-4-methylnon-3-en-2-one
CID 87291496
(Z)-6-methoxy-8-methyltetradec-7-ene-2,5,9-triol
CID 5385867
2-hydroxyheptanoic acid
CID 2750949
1,1,2-tribromooct-1-en-3-ol
CID 10785026
8-but-2-en-2-ylpentadecane
CID 174945434
undec-1-en-3-ol
CID 3015762
(3R)-dec-1-en-3-ol
CID 12619485
2-hydroxydecanoic acid
CID 161255514
(2R)-2-hydroxyheptanoate
CID 7054559
2-hydroxyoctadecanoic acid
CID 87724091

Frequently Asked Questions

What is the IUPAC name of 2-methyloct-1-ene-1,3-diol?
The IUPAC name of 2-methyloct-1-ene-1,3-diol (CID 173308753) is 2-methyloct-1-ene-1,3-diol.
What is the SMILES notation for 2-methyloct-1-ene-1,3-diol?
The canonical SMILES for 2-methyloct-1-ene-1,3-diol is CCCCCC(O)C(C)=CO.
What is the InChIKey of 2-methyloct-1-ene-1,3-diol?
The InChIKey is NKOHXIXOOQXTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-3-4-5-6-9(11)8(2)7-10/h7,9-11H,3-6H2,1-2H3.
What are the key properties of 2-methyloct-1-ene-1,3-diol?
2-methyloct-1-ene-1,3-diol has a molecular weight of 158.24 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloct-1-ene-1,3-diol is sourced from PubChem (CID 173308753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).