(E,3S)-5-ethyl-4,4-dimethylhept-5-ene-1,3-diol

C11H22O2 — CID 10954262

IUPAC(E,3S)-5-ethyl-4,4-dimethylhept-5-ene-1,3-diol
SMILESC/C=C(\CC)C(C)(C)[C@@H](O)CCO
InChIInChI=1S/C11H22O2/c1-5-9(6-2)11(3,4)10(13)7-8-12/h5,10,12-13H,6-8H2,1-4H3/b9-5+/t10-/m0/s1
InChIKeyWXAXJRWQUHMDQM-CYNRKNSPSA-N
MW186.29 g/mol
LogP2.11
Rot. Bonds5

About (E,3S)-5-ethyl-4,4-dimethylhept-5-ene-1,3-diol

(E,3S)-5-ethyl-4,4-dimethylhept-5-ene-1,3-diol (PubChem CID 10954262) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is (E,3S)-5-ethyl-4,4-dimethylhept-5-ene-1,3-diol.

Molecular Properties

Compound Name(E,3S)-5-ethyl-4,4-dimethylhept-5-ene-1,3-diol
PubChem CID10954262
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name(E,3S)-5-ethyl-4,4-dimethylhept-5-ene-1,3-diol
SMILESC/C=C(\CC)C(C)(C)[C@@H](O)CCO
InChIInChI=1S/C11H22O2/c1-5-9(6-2)11(3,4)10(13)7-8-12/h5,10,12-13H,6-8H2,1-4H3/b9-5+/t10-/m0/s1
InChIKeyWXAXJRWQUHMDQM-CYNRKNSPSA-N
XLogP2.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.11
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 (E,3S)-5-ethyl-4,4-dimethylhept-5-ene-1,3-diol?
The IUPAC name of (E,3S)-5-ethyl-4,4-dimethylhept-5-ene-1,3-diol (CID 10954262) is (E,3S)-5-ethyl-4,4-dimethylhept-5-ene-1,3-diol.
What is the SMILES notation for (E,3S)-5-ethyl-4,4-dimethylhept-5-ene-1,3-diol?
The canonical SMILES for (E,3S)-5-ethyl-4,4-dimethylhept-5-ene-1,3-diol is C/C=C(\CC)C(C)(C)[C@@H](O)CCO.
What is the InChIKey of (E,3S)-5-ethyl-4,4-dimethylhept-5-ene-1,3-diol?
The InChIKey is WXAXJRWQUHMDQM-CYNRKNSPSA-N. The full InChI is InChI=1S/C11H22O2/c1-5-9(6-2)11(3,4)10(13)7-8-12/h5,10,12-13H,6-8H2,1-4H3/b9-5+/t10-/m0/s1.
What are the key properties of (E,3S)-5-ethyl-4,4-dimethylhept-5-ene-1,3-diol?
(E,3S)-5-ethyl-4,4-dimethylhept-5-ene-1,3-diol has a molecular weight of 186.29 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-5-ethyl-4,4-dimethylhept-5-ene-1,3-diol is sourced from PubChem (CID 10954262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).