4-O-[(1R)-3-ethenylcyclohex-2-en-1-yl] 1-O-ethyl (Z)-but-2-enedioate

C14H18O4 — CID 101345586

IUPAC4-O-[(1R)-3-ethenylcyclohex-2-en-1-yl] 1-O-ethyl (Z)-but-2-enedioate
SMILESC=CC1=C[C@H](OC(=O)/C=C\C(=O)OCC)CCC1
InChIInChI=1S/C14H18O4/c1-3-11-6-5-7-12(10-11)18-14(16)9-8-13(15)17-4-2/h3,8-10,12H,1,4-7H2,2H3/b9-8-/t12-/m1/s1
InChIKeyVWGPKRULZAOHJK-JLVNDZCYSA-N
MW250.29 g/mol
LogP2.31
Rot. Bonds5

About 4-O-[(1R)-3-ethenylcyclohex-2-en-1-yl] 1-O-ethyl (Z)-but-2-enedioate

4-O-[(1R)-3-ethenylcyclohex-2-en-1-yl] 1-O-ethyl (Z)-but-2-enedioate (PubChem CID 101345586) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-O-[(1R)-3-ethenylcyclohex-2-en-1-yl] 1-O-ethyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(1R)-3-ethenylcyclohex-2-en-1-yl] 1-O-ethyl (Z)-but-2-enedioate
PubChem CID101345586
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4-O-[(1R)-3-ethenylcyclohex-2-en-1-yl] 1-O-ethyl (Z)-but-2-enedioate
SMILESC=CC1=C[C@H](OC(=O)/C=C\C(=O)OCC)CCC1
InChIInChI=1S/C14H18O4/c1-3-11-6-5-7-12(10-11)18-14(16)9-8-13(15)17-4-2/h3,8-10,12H,1,4-7H2,2H3/b9-8-/t12-/m1/s1
InChIKeyVWGPKRULZAOHJK-JLVNDZCYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-ethenyl-3-(methoxymethoxy)cyclohexene
CID 100956681
ethyl (E)-4-(4-hydroxycyclohexylidene)but-2-enoate
CID 100958566
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372
ethyl (E)-3-[(2S)-2-hydroxycyclopentyl]prop-2-enoate
CID 132522889
[(1R)-3-[(E)-2-methoxyethenyl]cyclohex-2-en-1-yl] acetate
CID 101022571
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
3-ethenylcyclohex-2-en-1-ol
CID 10866328
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
4-ethoxy-4-oxobut-2-enoic acid;styrene
CID 67582613
ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate
CID 12020426
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874

Frequently Asked Questions

What is the IUPAC name of 4-O-[(1R)-3-ethenylcyclohex-2-en-1-yl] 1-O-ethyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[(1R)-3-ethenylcyclohex-2-en-1-yl] 1-O-ethyl (Z)-but-2-enedioate (CID 101345586) is 4-O-[(1R)-3-ethenylcyclohex-2-en-1-yl] 1-O-ethyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[(1R)-3-ethenylcyclohex-2-en-1-yl] 1-O-ethyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[(1R)-3-ethenylcyclohex-2-en-1-yl] 1-O-ethyl (Z)-but-2-enedioate is C=CC1=C[C@H](OC(=O)/C=C\C(=O)OCC)CCC1.
What is the InChIKey of 4-O-[(1R)-3-ethenylcyclohex-2-en-1-yl] 1-O-ethyl (Z)-but-2-enedioate?
The InChIKey is VWGPKRULZAOHJK-JLVNDZCYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-11-6-5-7-12(10-11)18-14(16)9-8-13(15)17-4-2/h3,8-10,12H,1,4-7H2,2H3/b9-8-/t12-/m1/s1.
What are the key properties of 4-O-[(1R)-3-ethenylcyclohex-2-en-1-yl] 1-O-ethyl (Z)-but-2-enedioate?
4-O-[(1R)-3-ethenylcyclohex-2-en-1-yl] 1-O-ethyl (Z)-but-2-enedioate has a molecular weight of 250.29 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 4-O-[(1R)-3-ethenylcyclohex-2-en-1-yl] 1-O-ethyl (Z)-but-2-enedioate is sourced from PubChem (CID 101345586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).