[2-[(Z)-1-(cyclopropanecarbonyloxy)but-1-enyl]-3-oxocyclohexen-1-yl] cyclopropanecarboxylate

C18H22O5 — CID 101237590

IUPAC[2-[(Z)-1-(cyclopropanecarbonyloxy)but-1-enyl]-3-oxocyclohexen-1-yl] cyclopropanecarboxylate
SMILESCC/C=C(\OC(=O)C1CC1)C1=C(OC(=O)C2CC2)CCCC1=O
InChIInChI=1S/C18H22O5/c1-2-4-14(22-17(20)11-7-8-11)16-13(19)5-3-6-15(16)23-18(21)12-9-10-12/h4,11-12H,2-3,5-10H2,1H3/b14-4-
InChIKeyIMTWOWOTZRRFJE-CPSFFCFKSA-N
MW318.37 g/mol
LogP3.19
Rot. Bonds6

About [2-[(Z)-1-(cyclopropanecarbonyloxy)but-1-enyl]-3-oxocyclohexen-1-yl] cyclopropanecarboxylate

[2-[(Z)-1-(cyclopropanecarbonyloxy)but-1-enyl]-3-oxocyclohexen-1-yl] cyclopropanecarboxylate (PubChem CID 101237590) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is [2-[(Z)-1-(cyclopropanecarbonyloxy)but-1-enyl]-3-oxocyclohexen-1-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-[(Z)-1-(cyclopropanecarbonyloxy)but-1-enyl]-3-oxocyclohexen-1-yl] cyclopropanecarboxylate
PubChem CID101237590
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name[2-[(Z)-1-(cyclopropanecarbonyloxy)but-1-enyl]-3-oxocyclohexen-1-yl] cyclopropanecarboxylate
SMILESCC/C=C(\OC(=O)C1CC1)C1=C(OC(=O)C2CC2)CCCC1=O
InChIInChI=1S/C18H22O5/c1-2-4-14(22-17(20)11-7-8-11)16-13(19)5-3-6-15(16)23-18(21)12-9-10-12/h4,11-12H,2-3,5-10H2,1H3/b14-4-
InChIKeyIMTWOWOTZRRFJE-CPSFFCFKSA-N
XLogP3.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyl-3-oxocyclohexen-1-yl) acetate
CID 101237580
ethyl 2-methyl-6-oxocyclohexene-1-carboxylate
CID 10726108
phenyl 4-ethylcyclohexane-1-carboxylate
CID 53401345
2-(1-cyclopentylethenyl)-3-methylcyclohex-2-en-1-one
CID 123650114
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
(4-prop-2-enoxyphenyl) 4-ethylcyclohexane-1-carboxylate
CID 15218955
[2-(cyclopropanecarbonyloxy)-4,5-diformyloxyphenyl] cyclopropanecarboxylate
CID 91135350
2-(2-oxopentan-3-ylidene)cyclohexane-1,3-dione
CID 90059428
(4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate
CID 18393950
methylamino cyclopropanecarboxylate
CID 19995333
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
(4-ethylphenyl) 4-formylcyclohexane-1-carboxylate
CID 163436985

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-1-(cyclopropanecarbonyloxy)but-1-enyl]-3-oxocyclohexen-1-yl] cyclopropanecarboxylate?
The IUPAC name of [2-[(Z)-1-(cyclopropanecarbonyloxy)but-1-enyl]-3-oxocyclohexen-1-yl] cyclopropanecarboxylate (CID 101237590) is [2-[(Z)-1-(cyclopropanecarbonyloxy)but-1-enyl]-3-oxocyclohexen-1-yl] cyclopropanecarboxylate.
What is the SMILES notation for [2-[(Z)-1-(cyclopropanecarbonyloxy)but-1-enyl]-3-oxocyclohexen-1-yl] cyclopropanecarboxylate?
The canonical SMILES for [2-[(Z)-1-(cyclopropanecarbonyloxy)but-1-enyl]-3-oxocyclohexen-1-yl] cyclopropanecarboxylate is CC/C=C(\OC(=O)C1CC1)C1=C(OC(=O)C2CC2)CCCC1=O.
What is the InChIKey of [2-[(Z)-1-(cyclopropanecarbonyloxy)but-1-enyl]-3-oxocyclohexen-1-yl] cyclopropanecarboxylate?
The InChIKey is IMTWOWOTZRRFJE-CPSFFCFKSA-N. The full InChI is InChI=1S/C18H22O5/c1-2-4-14(22-17(20)11-7-8-11)16-13(19)5-3-6-15(16)23-18(21)12-9-10-12/h4,11-12H,2-3,5-10H2,1H3/b14-4-.
What are the key properties of [2-[(Z)-1-(cyclopropanecarbonyloxy)but-1-enyl]-3-oxocyclohexen-1-yl] cyclopropanecarboxylate?
[2-[(Z)-1-(cyclopropanecarbonyloxy)but-1-enyl]-3-oxocyclohexen-1-yl] cyclopropanecarboxylate has a molecular weight of 318.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-1-(cyclopropanecarbonyloxy)but-1-enyl]-3-oxocyclohexen-1-yl] cyclopropanecarboxylate is sourced from PubChem (CID 101237590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).