3-methyl-2-methylidene-4-propylheptane-1,4-diol

C12H24O2 — CID 10104256

IUPAC3-methyl-2-methylidene-4-propylheptane-1,4-diol
SMILESC=C(CO)C(C)C(O)(CCC)CCC
InChIInChI=1S/C12H24O2/c1-5-7-12(14,8-6-2)11(4)10(3)9-13/h11,13-14H,3,5-9H2,1-2,4H3
InChIKeyRSNYSPXQTXULFX-UHFFFAOYSA-N
MW200.32 g/mol
LogP2.50
Rot. Bonds7

About 3-methyl-2-methylidene-4-propylheptane-1,4-diol

3-methyl-2-methylidene-4-propylheptane-1,4-diol (PubChem CID 10104256) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 3-methyl-2-methylidene-4-propylheptane-1,4-diol.

Molecular Properties

Compound Name3-methyl-2-methylidene-4-propylheptane-1,4-diol
PubChem CID10104256
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name3-methyl-2-methylidene-4-propylheptane-1,4-diol
SMILESC=C(CO)C(C)C(O)(CCC)CCC
InChIInChI=1S/C12H24O2/c1-5-7-12(14,8-6-2)11(4)10(3)9-13/h11,13-14H,3,5-9H2,1-2,4H3
InChIKeyRSNYSPXQTXULFX-UHFFFAOYSA-N
XLogP2.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 52.50
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-2-methylidene-4-propylheptane-1,4-diol?
The IUPAC name of 3-methyl-2-methylidene-4-propylheptane-1,4-diol (CID 10104256) is 3-methyl-2-methylidene-4-propylheptane-1,4-diol.
What is the SMILES notation for 3-methyl-2-methylidene-4-propylheptane-1,4-diol?
The canonical SMILES for 3-methyl-2-methylidene-4-propylheptane-1,4-diol is C=C(CO)C(C)C(O)(CCC)CCC.
What is the InChIKey of 3-methyl-2-methylidene-4-propylheptane-1,4-diol?
The InChIKey is RSNYSPXQTXULFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-5-7-12(14,8-6-2)11(4)10(3)9-13/h11,13-14H,3,5-9H2,1-2,4H3.
What are the key properties of 3-methyl-2-methylidene-4-propylheptane-1,4-diol?
3-methyl-2-methylidene-4-propylheptane-1,4-diol has a molecular weight of 200.32 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylidene-4-propylheptane-1,4-diol is sourced from PubChem (CID 10104256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).