(3E)-5-hydroxy-6-methyl-5-propan-2-ylhepta-3,6-dien-2-one

C11H18O2 — CID 5363637

IUPAC(3E)-5-hydroxy-6-methyl-5-propan-2-ylhepta-3,6-dien-2-one
SMILESC=C(C)C(O)(/C=C/C(C)=O)C(C)C
InChIInChI=1S/C11H18O2/c1-8(2)11(13,9(3)4)7-6-10(5)12/h6-7,9,13H,1H2,2-5H3/b7-6+
InChIKeyWKZHTPNGJAXZIT-VOTSOKGWSA-N
MW182.26 g/mol
LogP2.09
Rot. Bonds4

About (3E)-5-hydroxy-6-methyl-5-propan-2-ylhepta-3,6-dien-2-one

(3E)-5-hydroxy-6-methyl-5-propan-2-ylhepta-3,6-dien-2-one (PubChem CID 5363637) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3E)-5-hydroxy-6-methyl-5-propan-2-ylhepta-3,6-dien-2-one.

Molecular Properties

Compound Name(3E)-5-hydroxy-6-methyl-5-propan-2-ylhepta-3,6-dien-2-one
PubChem CID5363637
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3E)-5-hydroxy-6-methyl-5-propan-2-ylhepta-3,6-dien-2-one
SMILESC=C(C)C(O)(/C=C/C(C)=O)C(C)C
InChIInChI=1S/C11H18O2/c1-8(2)11(13,9(3)4)7-6-10(5)12/h6-7,9,13H,1H2,2-5H3/b7-6+
InChIKeyWKZHTPNGJAXZIT-VOTSOKGWSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of (3E)-5-hydroxy-6-methyl-5-propan-2-ylhepta-3,6-dien-2-one?
The IUPAC name of (3E)-5-hydroxy-6-methyl-5-propan-2-ylhepta-3,6-dien-2-one (CID 5363637) is (3E)-5-hydroxy-6-methyl-5-propan-2-ylhepta-3,6-dien-2-one.
What is the SMILES notation for (3E)-5-hydroxy-6-methyl-5-propan-2-ylhepta-3,6-dien-2-one?
The canonical SMILES for (3E)-5-hydroxy-6-methyl-5-propan-2-ylhepta-3,6-dien-2-one is C=C(C)C(O)(/C=C/C(C)=O)C(C)C.
What is the InChIKey of (3E)-5-hydroxy-6-methyl-5-propan-2-ylhepta-3,6-dien-2-one?
The InChIKey is WKZHTPNGJAXZIT-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)11(13,9(3)4)7-6-10(5)12/h6-7,9,13H,1H2,2-5H3/b7-6+.
What are the key properties of (3E)-5-hydroxy-6-methyl-5-propan-2-ylhepta-3,6-dien-2-one?
(3E)-5-hydroxy-6-methyl-5-propan-2-ylhepta-3,6-dien-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-hydroxy-6-methyl-5-propan-2-ylhepta-3,6-dien-2-one is sourced from PubChem (CID 5363637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).