[(1S,3S,4S)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutyl] prop-2-enoate

C18H22O3 — CID 23584522

IUPAC[(1S,3S,4S)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutyl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1[C@@H](C=C)[C@H](OCc2ccccc2)C1(C)C
InChIInChI=1S/C18H22O3/c1-5-14-16(20-12-13-10-8-7-9-11-13)18(3,4)17(14)21-15(19)6-2/h5-11,14,16-17H,1-2,12H2,3-4H3/t14-,16-,17-/m0/s1
InChIKeyPSWPEELBTQKZGC-XIRDDKMYSA-N
MW286.37 g/mol
LogP3.51
Rot. Bonds6

About [(1S,3S,4S)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutyl] prop-2-enoate

[(1S,3S,4S)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutyl] prop-2-enoate (PubChem CID 23584522) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is [(1S,3S,4S)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutyl] prop-2-enoate.

Molecular Properties

Compound Name[(1S,3S,4S)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutyl] prop-2-enoate
PubChem CID23584522
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name[(1S,3S,4S)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutyl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1[C@@H](C=C)[C@H](OCc2ccccc2)C1(C)C
InChIInChI=1S/C18H22O3/c1-5-14-16(20-12-13-10-8-7-9-11-13)18(3,4)17(14)21-15(19)6-2/h5-11,14,16-17H,1-2,12H2,3-4H3/t14-,16-,17-/m0/s1
InChIKeyPSWPEELBTQKZGC-XIRDDKMYSA-N
XLogP3.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,4R)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutan-1-ol
CID 102188862
[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate
CID 11077127
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671
(4S,5R)-5-ethenyl-2-methoxy-3,3-dimethyl-4-phenylmethoxyoxolane
CID 102188861
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
(1-phenyl-1-phenylmethoxyethyl) prop-2-enoate
CID 175303935
benzyl but-3-enoate
CID 11019385
[(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 86715435
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
CID 102432631
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
benzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate
CID 122226141
[(2R,3R,4S,5S,6R)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 101254952

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutyl] prop-2-enoate?
The IUPAC name of [(1S,3S,4S)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutyl] prop-2-enoate (CID 23584522) is [(1S,3S,4S)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutyl] prop-2-enoate.
What is the SMILES notation for [(1S,3S,4S)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutyl] prop-2-enoate?
The canonical SMILES for [(1S,3S,4S)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutyl] prop-2-enoate is C=CC(=O)O[C@H]1[C@@H](C=C)[C@H](OCc2ccccc2)C1(C)C.
What is the InChIKey of [(1S,3S,4S)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutyl] prop-2-enoate?
The InChIKey is PSWPEELBTQKZGC-XIRDDKMYSA-N. The full InChI is InChI=1S/C18H22O3/c1-5-14-16(20-12-13-10-8-7-9-11-13)18(3,4)17(14)21-15(19)6-2/h5-11,14,16-17H,1-2,12H2,3-4H3/t14-,16-,17-/m0/s1.
What are the key properties of [(1S,3S,4S)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutyl] prop-2-enoate?
[(1S,3S,4S)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutyl] prop-2-enoate has a molecular weight of 286.37 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutyl] prop-2-enoate is sourced from PubChem (CID 23584522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).