methyl (Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-methylprop-2-enoate

C11H14O2 — CID 102465359

IUPACmethyl (Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C\[C@@H]1C=CC=CC1
InChIInChI=1S/C11H14O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10/h3-6,8,10H,7H2,1-2H3/b9-8-/t10-/m1/s1
InChIKeyHCQOKVHADGYITI-HSTULFTRSA-N
MW178.23 g/mol
LogP2.24
Rot. Bonds2

About methyl (Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-methylprop-2-enoate

methyl (Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-methylprop-2-enoate (PubChem CID 102465359) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is methyl (Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-methylprop-2-enoate
PubChem CID102465359
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Namemethyl (Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C\[C@@H]1C=CC=CC1
InChIInChI=1S/C11H14O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10/h3-6,8,10H,7H2,1-2H3/b9-8-/t10-/m1/s1
InChIKeyHCQOKVHADGYITI-HSTULFTRSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-cyclohexyl-2-methylprop-2-enoate
CID 22862396
methyl 3-chloro-2-methylprop-2-enoate
CID 54075272
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009
dimethyl 2-methylbut-2-enedioate
CID 12045
acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one
CID 175178095
acetic acid;cyclohexa-2,4-dien-1-ol
CID 139242866
5-[(1E,3E)-2,3-bis(ethenyl)hexa-1,3,5-trienyl]cyclohexa-1,3-diene
CID 140938366
dimethyl (3aS,8aR)-3,3a,4,8a-tetrahydro-2H-azulene-1,1-dicarboxylate
CID 132544218
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
N-[(1S,2R)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]acetamide
CID 89174448
methyl (E)-2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoate
CID 57482875

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-methylprop-2-enoate?
The IUPAC name of methyl (Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-methylprop-2-enoate (CID 102465359) is methyl (Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-methylprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-methylprop-2-enoate?
The canonical SMILES for methyl (Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-methylprop-2-enoate is COC(=O)/C(C)=C\[C@@H]1C=CC=CC1.
What is the InChIKey of methyl (Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-methylprop-2-enoate?
The InChIKey is HCQOKVHADGYITI-HSTULFTRSA-N. The full InChI is InChI=1S/C11H14O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10/h3-6,8,10H,7H2,1-2H3/b9-8-/t10-/m1/s1.
What are the key properties of methyl (Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-methylprop-2-enoate?
methyl (Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-methylprop-2-enoate has a molecular weight of 178.23 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 102465359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).