3,3-dibutylhept-6-ene-2,4-diol

C15H30O2 — CID 66896188

IUPAC3,3-dibutylhept-6-ene-2,4-diol
SMILESC=CCC(O)C(CCCC)(CCCC)C(C)O
InChIInChI=1S/C15H30O2/c1-5-8-11-15(13(4)16,12-9-6-2)14(17)10-7-3/h7,13-14,16-17H,3,5-6,8-12H2,1-2,4H3
InChIKeyKPJFSKLILYQGBE-UHFFFAOYSA-N
MW242.40 g/mol
LogP3.67
Rot. Bonds10

About 3,3-dibutylhept-6-ene-2,4-diol

3,3-dibutylhept-6-ene-2,4-diol (PubChem CID 66896188) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 3,3-dibutylhept-6-ene-2,4-diol.

Molecular Properties

Compound Name3,3-dibutylhept-6-ene-2,4-diol
PubChem CID66896188
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name3,3-dibutylhept-6-ene-2,4-diol
SMILESC=CCC(O)C(CCCC)(CCCC)C(C)O
InChIInChI=1S/C15H30O2/c1-5-8-11-15(13(4)16,12-9-6-2)14(17)10-7-3/h7,13-14,16-17H,3,5-6,8-12H2,1-2,4H3
InChIKeyKPJFSKLILYQGBE-UHFFFAOYSA-N
XLogP3.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 53.67
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 3,3-dibutylhept-6-ene-2,4-diol?
The IUPAC name of 3,3-dibutylhept-6-ene-2,4-diol (CID 66896188) is 3,3-dibutylhept-6-ene-2,4-diol.
What is the SMILES notation for 3,3-dibutylhept-6-ene-2,4-diol?
The canonical SMILES for 3,3-dibutylhept-6-ene-2,4-diol is C=CCC(O)C(CCCC)(CCCC)C(C)O.
What is the InChIKey of 3,3-dibutylhept-6-ene-2,4-diol?
The InChIKey is KPJFSKLILYQGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-5-8-11-15(13(4)16,12-9-6-2)14(17)10-7-3/h7,13-14,16-17H,3,5-6,8-12H2,1-2,4H3.
What are the key properties of 3,3-dibutylhept-6-ene-2,4-diol?
3,3-dibutylhept-6-ene-2,4-diol has a molecular weight of 242.40 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutylhept-6-ene-2,4-diol is sourced from PubChem (CID 66896188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).