3-methyl-4-methylideneoctane-1,3-diol

C10H20O2 — CID 11480722

IUPAC3-methyl-4-methylideneoctane-1,3-diol
SMILESC=C(CCCC)C(C)(O)CCO
InChIInChI=1S/C10H20O2/c1-4-5-6-9(2)10(3,12)7-8-11/h11-12H,2,4-8H2,1,3H3
InChIKeyMDBKTGOAXBOFTI-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.87
Rot. Bonds6

About 3-methyl-4-methylideneoctane-1,3-diol

3-methyl-4-methylideneoctane-1,3-diol (PubChem CID 11480722) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-methyl-4-methylideneoctane-1,3-diol.

Molecular Properties

Compound Name3-methyl-4-methylideneoctane-1,3-diol
PubChem CID11480722
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-methyl-4-methylideneoctane-1,3-diol
SMILESC=C(CCCC)C(C)(O)CCO
InChIInChI=1S/C10H20O2/c1-4-5-6-9(2)10(3,12)7-8-11/h11-12H,2,4-8H2,1,3H3
InChIKeyMDBKTGOAXBOFTI-UHFFFAOYSA-N
XLogP1.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-methylideneoctane-1,3-diol?
The IUPAC name of 3-methyl-4-methylideneoctane-1,3-diol (CID 11480722) is 3-methyl-4-methylideneoctane-1,3-diol.
What is the SMILES notation for 3-methyl-4-methylideneoctane-1,3-diol?
The canonical SMILES for 3-methyl-4-methylideneoctane-1,3-diol is C=C(CCCC)C(C)(O)CCO.
What is the InChIKey of 3-methyl-4-methylideneoctane-1,3-diol?
The InChIKey is MDBKTGOAXBOFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-5-6-9(2)10(3,12)7-8-11/h11-12H,2,4-8H2,1,3H3.
What are the key properties of 3-methyl-4-methylideneoctane-1,3-diol?
3-methyl-4-methylideneoctane-1,3-diol has a molecular weight of 172.27 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylideneoctane-1,3-diol is sourced from PubChem (CID 11480722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).