ethyl (2S)-2-[(3S)-4,4-dimethylpent-1-en-3-yl]-3-oxooxolane-2-carboxylate

C14H22O4 — CID 102032639

IUPACethyl (2S)-2-[(3S)-4,4-dimethylpent-1-en-3-yl]-3-oxooxolane-2-carboxylate
SMILESC=C[C@@H](C(C)(C)C)[C@]1(C(=O)OCC)OCCC1=O
InChIInChI=1S/C14H22O4/c1-6-10(13(3,4)5)14(12(16)17-7-2)11(15)8-9-18-14/h6,10H,1,7-9H2,2-5H3/t10-,14-/m0/s1
InChIKeyMJOIPFNUXJHACC-HZMBPMFUSA-N
MW254.33 g/mol
LogP2.13
Rot. Bonds4

About ethyl (2S)-2-[(3S)-4,4-dimethylpent-1-en-3-yl]-3-oxooxolane-2-carboxylate

ethyl (2S)-2-[(3S)-4,4-dimethylpent-1-en-3-yl]-3-oxooxolane-2-carboxylate (PubChem CID 102032639) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (2S)-2-[(3S)-4,4-dimethylpent-1-en-3-yl]-3-oxooxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3S)-4,4-dimethylpent-1-en-3-yl]-3-oxooxolane-2-carboxylate
PubChem CID102032639
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl (2S)-2-[(3S)-4,4-dimethylpent-1-en-3-yl]-3-oxooxolane-2-carboxylate
SMILESC=C[C@@H](C(C)(C)C)[C@]1(C(=O)OCC)OCCC1=O
InChIInChI=1S/C14H22O4/c1-6-10(13(3,4)5)14(12(16)17-7-2)11(15)8-9-18-14/h6,10H,1,7-9H2,2-5H3/t10-,14-/m0/s1
InChIKeyMJOIPFNUXJHACC-HZMBPMFUSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3S)-4,4-dimethylpent-1-en-3-yl]-3-oxooxolane-2-carboxylate?
The IUPAC name of ethyl (2S)-2-[(3S)-4,4-dimethylpent-1-en-3-yl]-3-oxooxolane-2-carboxylate (CID 102032639) is ethyl (2S)-2-[(3S)-4,4-dimethylpent-1-en-3-yl]-3-oxooxolane-2-carboxylate.
What is the SMILES notation for ethyl (2S)-2-[(3S)-4,4-dimethylpent-1-en-3-yl]-3-oxooxolane-2-carboxylate?
The canonical SMILES for ethyl (2S)-2-[(3S)-4,4-dimethylpent-1-en-3-yl]-3-oxooxolane-2-carboxylate is C=C[C@@H](C(C)(C)C)[C@]1(C(=O)OCC)OCCC1=O.
What is the InChIKey of ethyl (2S)-2-[(3S)-4,4-dimethylpent-1-en-3-yl]-3-oxooxolane-2-carboxylate?
The InChIKey is MJOIPFNUXJHACC-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H22O4/c1-6-10(13(3,4)5)14(12(16)17-7-2)11(15)8-9-18-14/h6,10H,1,7-9H2,2-5H3/t10-,14-/m0/s1.
What are the key properties of ethyl (2S)-2-[(3S)-4,4-dimethylpent-1-en-3-yl]-3-oxooxolane-2-carboxylate?
ethyl (2S)-2-[(3S)-4,4-dimethylpent-1-en-3-yl]-3-oxooxolane-2-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3S)-4,4-dimethylpent-1-en-3-yl]-3-oxooxolane-2-carboxylate is sourced from PubChem (CID 102032639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).