tert-butyl (E)-5-(2,6-dioxo-1-prop-2-enylcyclohexyl)pent-2-enoate

C18H26O4 — CID 135077201

IUPACtert-butyl (E)-5-(2,6-dioxo-1-prop-2-enylcyclohexyl)pent-2-enoate
SMILESC=CCC1(CC/C=C/C(=O)OC(C)(C)C)C(=O)CCCC1=O
InChIInChI=1S/C18H26O4/c1-5-12-18(14(19)9-8-10-15(18)20)13-7-6-11-16(21)22-17(2,3)4/h5-6,11H,1,7-10,12-13H2,2-4H3/b11-6+
InChIKeyHBNUDSUKCWZGOL-IZZDOVSWSA-N
MW306.40 g/mol
LogP3.55
Rot. Bonds6

About tert-butyl (E)-5-(2,6-dioxo-1-prop-2-enylcyclohexyl)pent-2-enoate

tert-butyl (E)-5-(2,6-dioxo-1-prop-2-enylcyclohexyl)pent-2-enoate (PubChem CID 135077201) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is tert-butyl (E)-5-(2,6-dioxo-1-prop-2-enylcyclohexyl)pent-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-(2,6-dioxo-1-prop-2-enylcyclohexyl)pent-2-enoate
PubChem CID135077201
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nametert-butyl (E)-5-(2,6-dioxo-1-prop-2-enylcyclohexyl)pent-2-enoate
SMILESC=CCC1(CC/C=C/C(=O)OC(C)(C)C)C(=O)CCCC1=O
InChIInChI=1S/C18H26O4/c1-5-12-18(14(19)9-8-10-15(18)20)13-7-6-11-16(21)22-17(2,3)4/h5-6,11H,1,7-10,12-13H2,2-4H3/b11-6+
InChIKeyHBNUDSUKCWZGOL-IZZDOVSWSA-N
XLogP3.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-5-(1-methyl-2,7-dioxocycloheptyl)pent-2-enoate
CID 25258078
Di(t-butyl)2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-butenedioate
CID 129732182
(e)-Methyl 5-(1-methyl-2,6-dioxocyclohexyl)pent-2-enoate
CID 16079709
tert-butyl (E)-4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate
CID 15709862
acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 22125983
Tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-6-oxocyclohexen-1-yl]propan-2-yl]-5-oxocyclohex-3-en-1-ylidene]acetate
CID 67576485
Tert-butyl 4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate
CID 70348314
Ethyl 2-(4,4-dimethyl-2,6-dioxocyclohexylidene)acetate
CID 70475933
ethyl (Z)-5,5-dimethyl-4-oxododec-2-enoate
CID 155010829
2-methylpropyl (E,4S)-4-(1-methylcyclohexyl)-5-oxohex-2-enoate
CID 163947322
Tert-butyl 5-cyclohexyl-4-oxopent-2-enoate
CID 163997557
1-O-tert-butyl 3-O-methyl 6-oxo-3-prop-2-enylcyclohexene-1,3-dicarboxylate
CID 176555252

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-(2,6-dioxo-1-prop-2-enylcyclohexyl)pent-2-enoate?
The IUPAC name of tert-butyl (E)-5-(2,6-dioxo-1-prop-2-enylcyclohexyl)pent-2-enoate (CID 135077201) is tert-butyl (E)-5-(2,6-dioxo-1-prop-2-enylcyclohexyl)pent-2-enoate.
What is the SMILES notation for tert-butyl (E)-5-(2,6-dioxo-1-prop-2-enylcyclohexyl)pent-2-enoate?
The canonical SMILES for tert-butyl (E)-5-(2,6-dioxo-1-prop-2-enylcyclohexyl)pent-2-enoate is C=CCC1(CC/C=C/C(=O)OC(C)(C)C)C(=O)CCCC1=O.
What is the InChIKey of tert-butyl (E)-5-(2,6-dioxo-1-prop-2-enylcyclohexyl)pent-2-enoate?
The InChIKey is HBNUDSUKCWZGOL-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-12-18(14(19)9-8-10-15(18)20)13-7-6-11-16(21)22-17(2,3)4/h5-6,11H,1,7-10,12-13H2,2-4H3/b11-6+.
What are the key properties of tert-butyl (E)-5-(2,6-dioxo-1-prop-2-enylcyclohexyl)pent-2-enoate?
tert-butyl (E)-5-(2,6-dioxo-1-prop-2-enylcyclohexyl)pent-2-enoate has a molecular weight of 306.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-(2,6-dioxo-1-prop-2-enylcyclohexyl)pent-2-enoate is sourced from PubChem (CID 135077201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).