(E)-4-methylhex-4-en-3-ol;(E)-4-methylhex-4-en-3-one

C14H26O2 — CID 174726929

IUPAC(E)-4-methylhex-4-en-3-ol;(E)-4-methylhex-4-en-3-one
SMILESC/C=C(\C)C(=O)CC.C/C=C(\C)C(O)CC
InChIInChI=1S/C7H14O.C7H12O/c2*1-4-6(3)7(8)5-2/h4,7-8H,5H2,1-3H3;4H,5H2,1-3H3/b2*6-4+
InChIKeyPZGYCGFOZZZWBR-AYFXHMPNSA-N
MW226.36 g/mol
LogP3.66
Rot. Bonds4

About (E)-4-methylhex-4-en-3-ol;(E)-4-methylhex-4-en-3-one

(E)-4-methylhex-4-en-3-ol;(E)-4-methylhex-4-en-3-one (PubChem CID 174726929) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (E)-4-methylhex-4-en-3-ol;(E)-4-methylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-4-methylhex-4-en-3-ol;(E)-4-methylhex-4-en-3-one
PubChem CID174726929
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(E)-4-methylhex-4-en-3-ol;(E)-4-methylhex-4-en-3-one
SMILESC/C=C(\C)C(=O)CC.C/C=C(\C)C(O)CC
InChIInChI=1S/C7H14O.C7H12O/c2*1-4-6(3)7(8)5-2/h4,7-8H,5H2,1-3H3;4H,5H2,1-3H3/b2*6-4+
InChIKeyPZGYCGFOZZZWBR-AYFXHMPNSA-N
XLogP3.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-5-hydroxy-4-methylhept-3-en-2-one
CID 87291528
5-hydroxy-4-methylhept-3-en-2-one
CID 90770625
5-hydroxyheptane-3,4-dione
CID 89212565
4-ethyl-5-methylhept-5-en-3-one
CID 131227895
3-hydroxypentan-2-one;zinc
CID 174642767
(E)-3-methyldodec-2-en-4-one
CID 102121544
(E)-3-methyl-4-oxohex-2-enal
CID 59030233
1-hydroxypropyl 2-methylbut-2-enoate
CID 174401759
4-bromohex-4-en-3-one
CID 57358764
ethane;(E)-2-methyl-1-(methylamino)pent-1-en-3-ol
CID 166484187
(E)-1-(dimethylamino)-2-methylpent-1-en-3-one
CID 12867317
(Z)-6,7-dimethylnon-7-en-3-one
CID 155583051

Frequently Asked Questions

What is the IUPAC name of (E)-4-methylhex-4-en-3-ol;(E)-4-methylhex-4-en-3-one?
The IUPAC name of (E)-4-methylhex-4-en-3-ol;(E)-4-methylhex-4-en-3-one (CID 174726929) is (E)-4-methylhex-4-en-3-ol;(E)-4-methylhex-4-en-3-one.
What is the SMILES notation for (E)-4-methylhex-4-en-3-ol;(E)-4-methylhex-4-en-3-one?
The canonical SMILES for (E)-4-methylhex-4-en-3-ol;(E)-4-methylhex-4-en-3-one is C/C=C(\C)C(=O)CC.C/C=C(\C)C(O)CC.
What is the InChIKey of (E)-4-methylhex-4-en-3-ol;(E)-4-methylhex-4-en-3-one?
The InChIKey is PZGYCGFOZZZWBR-AYFXHMPNSA-N. The full InChI is InChI=1S/C7H14O.C7H12O/c2*1-4-6(3)7(8)5-2/h4,7-8H,5H2,1-3H3;4H,5H2,1-3H3/b2*6-4+.
What are the key properties of (E)-4-methylhex-4-en-3-ol;(E)-4-methylhex-4-en-3-one?
(E)-4-methylhex-4-en-3-ol;(E)-4-methylhex-4-en-3-one has a molecular weight of 226.36 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methylhex-4-en-3-ol;(E)-4-methylhex-4-en-3-one is sourced from PubChem (CID 174726929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).