ethyl (E)-2-methyl-3-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]prop-2-enoate

C15H22O3 — CID 46837950

IUPACethyl (E)-2-methyl-3-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]prop-2-enoate
SMILESC=CC[C@H]1CC(=C)C[C@@H](/C=C(\C)C(=O)OCC)O1
InChIInChI=1S/C15H22O3/c1-5-7-13-8-11(3)9-14(18-13)10-12(4)15(16)17-6-2/h5,10,13-14H,1,3,6-9H2,2,4H3/b12-10+/t13-,14-/m0/s1
InChIKeyRXZGZAKLURCXAW-IRTDIPEASA-N
MW250.34 g/mol
LogP3.18
Rot. Bonds5

About ethyl (E)-2-methyl-3-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]prop-2-enoate

ethyl (E)-2-methyl-3-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]prop-2-enoate (PubChem CID 46837950) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]prop-2-enoate
PubChem CID46837950
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl (E)-2-methyl-3-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]prop-2-enoate
SMILESC=CC[C@H]1CC(=C)C[C@@H](/C=C(\C)C(=O)OCC)O1
InChIInChI=1S/C15H22O3/c1-5-7-13-8-11(3)9-14(18-13)10-12(4)15(16)17-6-2/h5,10,13-14H,1,3,6-9H2,2,4H3/b12-10+/t13-,14-/m0/s1
InChIKeyRXZGZAKLURCXAW-IRTDIPEASA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.18
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

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5-hexylfuran-2(5H)-one
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(+-)-Massoia lactone
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5-Octyl-2(5H)-furanone
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3-N-butyl-4,5-dihydrophthalide, (S)-
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Hpo-daee
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CID 10801599
:3n-Valeryl-4,5-dihydrophthalide
CID 91704075
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CID 14607526

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-3-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-3-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]prop-2-enoate (CID 46837950) is ethyl (E)-2-methyl-3-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-3-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-3-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]prop-2-enoate is C=CC[C@H]1CC(=C)C[C@@H](/C=C(\C)C(=O)OCC)O1.
What is the InChIKey of ethyl (E)-2-methyl-3-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]prop-2-enoate?
The InChIKey is RXZGZAKLURCXAW-IRTDIPEASA-N. The full InChI is InChI=1S/C15H22O3/c1-5-7-13-8-11(3)9-14(18-13)10-12(4)15(16)17-6-2/h5,10,13-14H,1,3,6-9H2,2,4H3/b12-10+/t13-,14-/m0/s1.
What are the key properties of ethyl (E)-2-methyl-3-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]prop-2-enoate?
ethyl (E)-2-methyl-3-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]prop-2-enoate has a molecular weight of 250.34 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]prop-2-enoate is sourced from PubChem (CID 46837950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).