ethyl (2S)-2-methyl-5-(2-methylcyclobuten-1-yl)-2-prop-2-enylhexa-3,4-dienoate

C17H24O2 — CID 134884817

IUPACethyl (2S)-2-methyl-5-(2-methylcyclobuten-1-yl)-2-prop-2-enylhexa-3,4-dienoate
SMILESC=CC[C@@](C)(C=C=C(C)C1=C(C)CC1)C(=O)OCC
InChIInChI=1S/C17H24O2/c1-6-11-17(5,16(18)19-7-2)12-10-14(4)15-9-8-13(15)3/h6,12H,1,7-9,11H2,2-5H3/t10?,17-/m0/s1
InChIKeyQXXFIBWOFHJYBD-LKDXBUKQSA-N
MW260.38 g/mol
LogP4.34
Rot. Bonds6

About ethyl (2S)-2-methyl-5-(2-methylcyclobuten-1-yl)-2-prop-2-enylhexa-3,4-dienoate

ethyl (2S)-2-methyl-5-(2-methylcyclobuten-1-yl)-2-prop-2-enylhexa-3,4-dienoate (PubChem CID 134884817) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is ethyl (2S)-2-methyl-5-(2-methylcyclobuten-1-yl)-2-prop-2-enylhexa-3,4-dienoate.

Molecular Properties

Compound Nameethyl (2S)-2-methyl-5-(2-methylcyclobuten-1-yl)-2-prop-2-enylhexa-3,4-dienoate
PubChem CID134884817
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Nameethyl (2S)-2-methyl-5-(2-methylcyclobuten-1-yl)-2-prop-2-enylhexa-3,4-dienoate
SMILESC=CC[C@@](C)(C=C=C(C)C1=C(C)CC1)C(=O)OCC
InChIInChI=1S/C17H24O2/c1-6-11-17(5,16(18)19-7-2)12-10-14(4)15-9-8-13(15)3/h6,12H,1,7-9,11H2,2-5H3/t10?,17-/m0/s1
InChIKeyQXXFIBWOFHJYBD-LKDXBUKQSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
diethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate
CID 102102771
ethyl 2-acetyl-2-fluoropent-4-enoate
CID 15372207
ethyl 2,2,5,6,6-pentamethylhepta-3,4-dienoate
CID 134988396
ethyl (2S)-2-[(1S)-1-methoxyethyl]-2-methylpent-4-enoate
CID 101058403
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649
ethyl (2S)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299650
diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185388
ethyl 2-ethyl-4-methyl-2-prop-2-enylpent-4-enoate
CID 91533007
ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate
CID 5381973

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-methyl-5-(2-methylcyclobuten-1-yl)-2-prop-2-enylhexa-3,4-dienoate?
The IUPAC name of ethyl (2S)-2-methyl-5-(2-methylcyclobuten-1-yl)-2-prop-2-enylhexa-3,4-dienoate (CID 134884817) is ethyl (2S)-2-methyl-5-(2-methylcyclobuten-1-yl)-2-prop-2-enylhexa-3,4-dienoate.
What is the SMILES notation for ethyl (2S)-2-methyl-5-(2-methylcyclobuten-1-yl)-2-prop-2-enylhexa-3,4-dienoate?
The canonical SMILES for ethyl (2S)-2-methyl-5-(2-methylcyclobuten-1-yl)-2-prop-2-enylhexa-3,4-dienoate is C=CC[C@@](C)(C=C=C(C)C1=C(C)CC1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-methyl-5-(2-methylcyclobuten-1-yl)-2-prop-2-enylhexa-3,4-dienoate?
The InChIKey is QXXFIBWOFHJYBD-LKDXBUKQSA-N. The full InChI is InChI=1S/C17H24O2/c1-6-11-17(5,16(18)19-7-2)12-10-14(4)15-9-8-13(15)3/h6,12H,1,7-9,11H2,2-5H3/t10?,17-/m0/s1.
What are the key properties of ethyl (2S)-2-methyl-5-(2-methylcyclobuten-1-yl)-2-prop-2-enylhexa-3,4-dienoate?
ethyl (2S)-2-methyl-5-(2-methylcyclobuten-1-yl)-2-prop-2-enylhexa-3,4-dienoate has a molecular weight of 260.38 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-methyl-5-(2-methylcyclobuten-1-yl)-2-prop-2-enylhexa-3,4-dienoate is sourced from PubChem (CID 134884817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).