(3Z)-5-(2-formylprop-2-enoyl)-4-methyl-3-(3-methylbutan-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carbaldehyde

C17H18O4 — CID 163790156

IUPAC(3Z)-5-(2-formylprop-2-enoyl)-4-methyl-3-(3-methylbutan-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carbaldehyde
SMILESC=C(C=O)C(=O)C1=C(C)/C(=C(/C)C(C)C)C=C(C=O)C1=O
InChIInChI=1S/C17H18O4/c1-9(2)11(4)14-6-13(8-19)17(21)15(12(14)5)16(20)10(3)7-18/h6-9H,3H2,1-2,4-5H3/b14-11-
InChIKeyMVZAPPMIDZWTJG-KAMYIIQDSA-N
MW286.33 g/mol
LogP2.31
Rot. Bonds5

About (3Z)-5-(2-formylprop-2-enoyl)-4-methyl-3-(3-methylbutan-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carbaldehyde

(3Z)-5-(2-formylprop-2-enoyl)-4-methyl-3-(3-methylbutan-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carbaldehyde (PubChem CID 163790156) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (3Z)-5-(2-formylprop-2-enoyl)-4-methyl-3-(3-methylbutan-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name(3Z)-5-(2-formylprop-2-enoyl)-4-methyl-3-(3-methylbutan-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carbaldehyde
PubChem CID163790156
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name(3Z)-5-(2-formylprop-2-enoyl)-4-methyl-3-(3-methylbutan-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carbaldehyde
SMILESC=C(C=O)C(=O)C1=C(C)/C(=C(/C)C(C)C)C=C(C=O)C1=O
InChIInChI=1S/C17H18O4/c1-9(2)11(4)14-6-13(8-19)17(21)15(12(14)5)16(20)10(3)7-18/h6-9H,3H2,1-2,4-5H3/b14-11-
InChIKeyMVZAPPMIDZWTJG-KAMYIIQDSA-N
XLogP2.31
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

3-(5-Isopropenyl-2-methyl-1-oxo-2-cyclohexen-6-yl)-propanal
CID 129705619
2-Methyl-6-oxo-5-propan-2-ylcyclohexa-2,4-diene-1-carbaldehyde
CID 129723764
2-[4-(4-Methylpent-3-enyl)-5-oxocyclohex-3-en-1-yl]acetaldehyde
CID 134860508
4,5,10-Trimethylidene-1,8,9-trioxoanthracene-2,7-dicarbaldehyde
CID 134942087
(8E,10E)-2,4-dimethyl-3,5,7-trioxododeca-8,10-dienal
CID 178250628
3-Cyclohexene-1-acetaldehyde, 4-methyl-alpha-methylene-5-oxo-
CID 572566
4-Dodecyl-6-oxocyclohexa-1,3-diene-1-carbaldehyde
CID 19108249
3,5-Dimethyl-4-oxocyclohex-2-ene-1-carbaldehyde
CID 54513352
2-Methyl-3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanal
CID 87169331
5-Hexyl-6-oxocyclohexa-1,3-diene-1-carbaldehyde
CID 88179299
4-(2-Methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-carbaldehyde
CID 88291637
5-Hexan-3-yl-6-oxocyclohexa-1,3-diene-1-carbaldehyde
CID 88622403

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(2-formylprop-2-enoyl)-4-methyl-3-(3-methylbutan-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carbaldehyde?
The IUPAC name of (3Z)-5-(2-formylprop-2-enoyl)-4-methyl-3-(3-methylbutan-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carbaldehyde (CID 163790156) is (3Z)-5-(2-formylprop-2-enoyl)-4-methyl-3-(3-methylbutan-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carbaldehyde.
What is the SMILES notation for (3Z)-5-(2-formylprop-2-enoyl)-4-methyl-3-(3-methylbutan-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carbaldehyde?
The canonical SMILES for (3Z)-5-(2-formylprop-2-enoyl)-4-methyl-3-(3-methylbutan-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carbaldehyde is C=C(C=O)C(=O)C1=C(C)/C(=C(/C)C(C)C)C=C(C=O)C1=O.
What is the InChIKey of (3Z)-5-(2-formylprop-2-enoyl)-4-methyl-3-(3-methylbutan-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carbaldehyde?
The InChIKey is MVZAPPMIDZWTJG-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H18O4/c1-9(2)11(4)14-6-13(8-19)17(21)15(12(14)5)16(20)10(3)7-18/h6-9H,3H2,1-2,4-5H3/b14-11-.
What are the key properties of (3Z)-5-(2-formylprop-2-enoyl)-4-methyl-3-(3-methylbutan-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carbaldehyde?
(3Z)-5-(2-formylprop-2-enoyl)-4-methyl-3-(3-methylbutan-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carbaldehyde has a molecular weight of 286.33 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(2-formylprop-2-enoyl)-4-methyl-3-(3-methylbutan-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carbaldehyde is sourced from PubChem (CID 163790156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).