(3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione

C10H14O4 — CID 131851967

IUPAC(3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
SMILESCCC/C(O)=C1\C(=O)CC(C)OC1=O
InChIInChI=1S/C10H14O4/c1-3-4-7(11)9-8(12)5-6(2)14-10(9)13/h6,11H,3-5H2,1-2H3/b9-7-
InChIKeyPMLQEYPNXGMZDZ-CLFYSBASSA-N
MW198.22 g/mol
LogP1.50
Rot. Bonds2

About (3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione

(3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione (PubChem CID 131851967) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
PubChem CID131851967
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
SMILESCCC/C(O)=C1\C(=O)CC(C)OC1=O
InChIInChI=1S/C10H14O4/c1-3-4-7(11)9-8(12)5-6(2)14-10(9)13/h6,11H,3-5H2,1-2H3/b9-7-
InChIKeyPMLQEYPNXGMZDZ-CLFYSBASSA-N
XLogP1.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 54696246
3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione
CID 71325757
(5E)-5-hydroxy-N,N-dimethyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide
CID 165368397
(3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione
CID 165368389
(5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide
CID 165368401
3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione
CID 69353225
(3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione
CID 122407202
(3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione
CID 54713804
(2R,6S,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid
CID 54693553
(2R,6S,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid
CID 54725624
(E,2R,6R,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]non-3-enoic acid
CID 54720494
(E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid
CID 54721398

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione?
The IUPAC name of (3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione (CID 131851967) is (3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione.
What is the SMILES notation for (3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione?
The canonical SMILES for (3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione is CCC/C(O)=C1\C(=O)CC(C)OC1=O.
What is the InChIKey of (3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione?
The InChIKey is PMLQEYPNXGMZDZ-CLFYSBASSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-4-7(11)9-8(12)5-6(2)14-10(9)13/h6,11H,3-5H2,1-2H3/b9-7-.
What are the key properties of (3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione?
(3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione has a molecular weight of 198.22 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione is sourced from PubChem (CID 131851967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).