3-methylidene-2-pentylheptane-1,2-diol

C13H26O2 — CID 12022128

IUPAC3-methylidene-2-pentylheptane-1,2-diol
SMILESC=C(CCCC)C(O)(CO)CCCCC
InChIInChI=1S/C13H26O2/c1-4-6-8-10-13(15,11-14)12(3)9-7-5-2/h14-15H,3-11H2,1-2H3
InChIKeyDKMHLIRUVDEOTF-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.04
Rot. Bonds9

About 3-methylidene-2-pentylheptane-1,2-diol

3-methylidene-2-pentylheptane-1,2-diol (PubChem CID 12022128) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3-methylidene-2-pentylheptane-1,2-diol.

Molecular Properties

Compound Name3-methylidene-2-pentylheptane-1,2-diol
PubChem CID12022128
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3-methylidene-2-pentylheptane-1,2-diol
SMILESC=C(CCCC)C(O)(CO)CCCCC
InChIInChI=1S/C13H26O2/c1-4-6-8-10-13(15,11-14)12(3)9-7-5-2/h14-15H,3-11H2,1-2H3
InChIKeyDKMHLIRUVDEOTF-UHFFFAOYSA-N
XLogP3.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2-pentylheptane-1,2-diol?
The IUPAC name of 3-methylidene-2-pentylheptane-1,2-diol (CID 12022128) is 3-methylidene-2-pentylheptane-1,2-diol.
What is the SMILES notation for 3-methylidene-2-pentylheptane-1,2-diol?
The canonical SMILES for 3-methylidene-2-pentylheptane-1,2-diol is C=C(CCCC)C(O)(CO)CCCCC.
What is the InChIKey of 3-methylidene-2-pentylheptane-1,2-diol?
The InChIKey is DKMHLIRUVDEOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-4-6-8-10-13(15,11-14)12(3)9-7-5-2/h14-15H,3-11H2,1-2H3.
What are the key properties of 3-methylidene-2-pentylheptane-1,2-diol?
3-methylidene-2-pentylheptane-1,2-diol has a molecular weight of 214.35 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2-pentylheptane-1,2-diol is sourced from PubChem (CID 12022128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).