(E)-3-[[4-[(E)-2-acetyl-3-hydroxybut-2-enyl]cyclohexyl]methyl]-4-hydroxypent-3-en-2-one

C18H28O4 — CID 6993330

IUPAC(E)-3-[[4-[(E)-2-acetyl-3-hydroxybut-2-enyl]cyclohexyl]methyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C(CC1CCC(C/C(C(C)=O)=C(/C)O)CC1)=C(\C)O
InChIInChI=1S/C18H28O4/c1-11(19)17(12(2)20)9-15-5-7-16(8-6-15)10-18(13(3)21)14(4)22/h15-16,19,21H,5-10H2,1-4H3/b17-11+,18-13+
InChIKeyXYWTZMOAIXZFGI-OUBUNXTGSA-N
MW308.42 g/mol
LogP4.41
Rot. Bonds6

About (E)-3-[[4-[(E)-2-acetyl-3-hydroxybut-2-enyl]cyclohexyl]methyl]-4-hydroxypent-3-en-2-one

(E)-3-[[4-[(E)-2-acetyl-3-hydroxybut-2-enyl]cyclohexyl]methyl]-4-hydroxypent-3-en-2-one (PubChem CID 6993330) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (E)-3-[[4-[(E)-2-acetyl-3-hydroxybut-2-enyl]cyclohexyl]methyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[[4-[(E)-2-acetyl-3-hydroxybut-2-enyl]cyclohexyl]methyl]-4-hydroxypent-3-en-2-one
PubChem CID6993330
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(E)-3-[[4-[(E)-2-acetyl-3-hydroxybut-2-enyl]cyclohexyl]methyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C(CC1CCC(C/C(C(C)=O)=C(/C)O)CC1)=C(\C)O
InChIInChI=1S/C18H28O4/c1-11(19)17(12(2)20)9-15-5-7-16(8-6-15)10-18(13(3)21)14(4)22/h15-16,19,21H,5-10H2,1-4H3/b17-11+,18-13+
InChIKeyXYWTZMOAIXZFGI-OUBUNXTGSA-N
XLogP4.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[[4-[(E)-2-acetyl-3-hydroxybut-2-enyl]cyclohexyl]methyl]-4-hydroxypent-3-en-2-one with MolForge

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Related Compounds

2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetic acid
CID 20710011
acetic acid;ethylcyclopropane
CID 175213909
(3Z)-4-cyclopropyl-3-methoxyiminobutan-2-one
CID 135150498
2-(4-methylcyclohexyl)acetamide;hydrochloride
CID 169091321
4-cyclopropyl-3-oxobutanoic acid
CID 90972731
1-cyclohexadecylpropan-2-one
CID 175123721
3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one
CID 21340947
2-[4-[cyclopropyl(methyl)amino]cyclohexyl]acetic acid
CID 83835069
4-amino-1-cyclopropylpent-3-en-2-one
CID 130732609
2-(4-tert-butylcyclohexyl)acetic acid
CID 4150736
acetic acid;methylsulfanylmethylcyclopropane
CID 161126326
cobalt(2+);bis(2-cyclopropylacetate)
CID 90200076

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-[(E)-2-acetyl-3-hydroxybut-2-enyl]cyclohexyl]methyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of (E)-3-[[4-[(E)-2-acetyl-3-hydroxybut-2-enyl]cyclohexyl]methyl]-4-hydroxypent-3-en-2-one (CID 6993330) is (E)-3-[[4-[(E)-2-acetyl-3-hydroxybut-2-enyl]cyclohexyl]methyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (E)-3-[[4-[(E)-2-acetyl-3-hydroxybut-2-enyl]cyclohexyl]methyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for (E)-3-[[4-[(E)-2-acetyl-3-hydroxybut-2-enyl]cyclohexyl]methyl]-4-hydroxypent-3-en-2-one is CC(=O)/C(CC1CCC(C/C(C(C)=O)=C(/C)O)CC1)=C(\C)O.
What is the InChIKey of (E)-3-[[4-[(E)-2-acetyl-3-hydroxybut-2-enyl]cyclohexyl]methyl]-4-hydroxypent-3-en-2-one?
The InChIKey is XYWTZMOAIXZFGI-OUBUNXTGSA-N. The full InChI is InChI=1S/C18H28O4/c1-11(19)17(12(2)20)9-15-5-7-16(8-6-15)10-18(13(3)21)14(4)22/h15-16,19,21H,5-10H2,1-4H3/b17-11+,18-13+.
What are the key properties of (E)-3-[[4-[(E)-2-acetyl-3-hydroxybut-2-enyl]cyclohexyl]methyl]-4-hydroxypent-3-en-2-one?
(E)-3-[[4-[(E)-2-acetyl-3-hydroxybut-2-enyl]cyclohexyl]methyl]-4-hydroxypent-3-en-2-one has a molecular weight of 308.42 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-[(E)-2-acetyl-3-hydroxybut-2-enyl]cyclohexyl]methyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 6993330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).