(E,3S)-4-ethenyl-2,6-dimethylhept-4-en-3-ol

C11H20O — CID 134999725

IUPAC(E,3S)-4-ethenyl-2,6-dimethylhept-4-en-3-ol
SMILESC=C/C(=C\C(C)C)[C@@H](O)C(C)C
InChIInChI=1S/C11H20O/c1-6-10(7-8(2)3)11(12)9(4)5/h6-9,11-12H,1H2,2-5H3/b10-7+/t11-/m0/s1
InChIKeyZJRLGZKNQFQHCM-HUYFXPKMSA-N
MW168.28 g/mol
LogP2.77
Rot. Bonds4

About (E,3S)-4-ethenyl-2,6-dimethylhept-4-en-3-ol

(E,3S)-4-ethenyl-2,6-dimethylhept-4-en-3-ol (PubChem CID 134999725) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is (E,3S)-4-ethenyl-2,6-dimethylhept-4-en-3-ol.

Molecular Properties

Compound Name(E,3S)-4-ethenyl-2,6-dimethylhept-4-en-3-ol
PubChem CID134999725
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name(E,3S)-4-ethenyl-2,6-dimethylhept-4-en-3-ol
SMILESC=C/C(=C\C(C)C)[C@@H](O)C(C)C
InChIInChI=1S/C11H20O/c1-6-10(7-8(2)3)11(12)9(4)5/h6-9,11-12H,1H2,2-5H3/b10-7+/t11-/m0/s1
InChIKeyZJRLGZKNQFQHCM-HUYFXPKMSA-N
XLogP2.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-4-ethenyl-2,6-dimethylhept-4-en-3-ol?
The IUPAC name of (E,3S)-4-ethenyl-2,6-dimethylhept-4-en-3-ol (CID 134999725) is (E,3S)-4-ethenyl-2,6-dimethylhept-4-en-3-ol.
What is the SMILES notation for (E,3S)-4-ethenyl-2,6-dimethylhept-4-en-3-ol?
The canonical SMILES for (E,3S)-4-ethenyl-2,6-dimethylhept-4-en-3-ol is C=C/C(=C\C(C)C)[C@@H](O)C(C)C.
What is the InChIKey of (E,3S)-4-ethenyl-2,6-dimethylhept-4-en-3-ol?
The InChIKey is ZJRLGZKNQFQHCM-HUYFXPKMSA-N. The full InChI is InChI=1S/C11H20O/c1-6-10(7-8(2)3)11(12)9(4)5/h6-9,11-12H,1H2,2-5H3/b10-7+/t11-/m0/s1.
What are the key properties of (E,3S)-4-ethenyl-2,6-dimethylhept-4-en-3-ol?
(E,3S)-4-ethenyl-2,6-dimethylhept-4-en-3-ol has a molecular weight of 168.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-4-ethenyl-2,6-dimethylhept-4-en-3-ol is sourced from PubChem (CID 134999725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).