ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]prop-2-enoate

C15H26O4 — CID 11032932

IUPACethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCCCC[C@H]1OC(C)(C)O[C@@H]1/C=C/C(=O)OCC
InChIInChI=1S/C15H26O4/c1-5-7-8-9-12-13(19-15(3,4)18-12)10-11-14(16)17-6-2/h10-13H,5-9H2,1-4H3/b11-10+/t12-,13-/m1/s1
InChIKeyIXZYYILEEOJNTD-HRFIDBLHSA-N
MW270.37 g/mol
LogP3.21
Rot. Bonds7

About ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]prop-2-enoate

ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 11032932) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID11032932
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nameethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCCCC[C@H]1OC(C)(C)O[C@@H]1/C=C/C(=O)OCC
InChIInChI=1S/C15H26O4/c1-5-7-8-9-12-13(19-15(3,4)18-12)10-11-14(16)17-6-2/h10-13H,5-9H2,1-4H3/b11-10+/t12-,13-/m1/s1
InChIKeyIXZYYILEEOJNTD-HRFIDBLHSA-N
XLogP3.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 11032932) is ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]prop-2-enoate is CCCCC[C@H]1OC(C)(C)O[C@@H]1/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is IXZYYILEEOJNTD-HRFIDBLHSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-7-8-9-12-13(19-15(3,4)18-12)10-11-14(16)17-6-2/h10-13H,5-9H2,1-4H3/b11-10+/t12-,13-/m1/s1.
What are the key properties of ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]prop-2-enoate?
ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 270.37 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 11032932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).