cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate

C12H18O3 — CID 94862316

IUPACcis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](/C=C(\C)C=O)C1(C)C
InChIInChI=1S/C12H18O3/c1-5-15-11(14)10-9(12(10,3)4)6-8(2)7-13/h6-7,9-10H,5H2,1-4H3/b8-6+/t9-,10+/m0/s1
InChIKeyNZCQSUAYJCWCDR-JSJQHLISSA-N
MW210.27 g/mol
LogP1.97
Rot. Bonds4

About cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate

cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 94862316) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
PubChem CID94862316
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namecis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](/C=C(\C)C=O)C1(C)C
InChIInChI=1S/C12H18O3/c1-5-15-11(14)10-9(12(10,3)4)6-8(2)7-13/h6-7,9-10H,5H2,1-4H3/b8-6+/t9-,10+/m0/s1
InChIKeyNZCQSUAYJCWCDR-JSJQHLISSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 23158604
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
ethyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 139939004
trans-ethyl (1R,3S)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 95387021
ethyl 3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23078061
cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 87498883
(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 2,2-dimethyl-3-(2-methyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate
CID 74019562
cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 151135881
ethyl 3-(methoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 149163256
trans-ethyl (1R,3S)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 86739238
ethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate
CID 74019557
trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 12881554

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate (CID 94862316) is cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1[C@H](/C=C(\C)C=O)C1(C)C.
What is the InChIKey of cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is NZCQSUAYJCWCDR-JSJQHLISSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-15-11(14)10-9(12(10,3)4)6-8(2)7-13/h6-7,9-10H,5H2,1-4H3/b8-6+/t9-,10+/m0/s1.
What are the key properties of cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 94862316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).