methyl (3S)-3-[(4R,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate

C15H26O4 — CID 25241828

IUPACmethyl (3S)-3-[(4R,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
SMILESC=C[C@H](CC(=O)OC)[C@H]1OC(C)(C)O[C@@H]1CCCC
InChIInChI=1S/C15H26O4/c1-6-8-9-12-14(19-15(3,4)18-12)11(7-2)10-13(16)17-5/h7,11-12,14H,2,6,8-10H2,1,3-5H3/t11-,12-,14-/m1/s1
InChIKeyNQQLVRQMINNNHF-YRGRVCCFSA-N
MW270.37 g/mol
LogP3.06
Rot. Bonds7

About methyl (3S)-3-[(4R,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate

methyl (3S)-3-[(4R,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate (PubChem CID 25241828) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl (3S)-3-[(4R,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(4R,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
PubChem CID25241828
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namemethyl (3S)-3-[(4R,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
SMILESC=C[C@H](CC(=O)OC)[C@H]1OC(C)(C)O[C@@H]1CCCC
InChIInChI=1S/C15H26O4/c1-6-8-9-12-14(19-15(3,4)18-12)11(7-2)10-13(16)17-5/h7,11-12,14H,2,6,8-10H2,1,3-5H3/t11-,12-,14-/m1/s1
InChIKeyNQQLVRQMINNNHF-YRGRVCCFSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(4R,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The IUPAC name of methyl (3S)-3-[(4R,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate (CID 25241828) is methyl (3S)-3-[(4R,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate.
What is the SMILES notation for methyl (3S)-3-[(4R,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The canonical SMILES for methyl (3S)-3-[(4R,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate is C=C[C@H](CC(=O)OC)[C@H]1OC(C)(C)O[C@@H]1CCCC.
What is the InChIKey of methyl (3S)-3-[(4R,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The InChIKey is NQQLVRQMINNNHF-YRGRVCCFSA-N. The full InChI is InChI=1S/C15H26O4/c1-6-8-9-12-14(19-15(3,4)18-12)11(7-2)10-13(16)17-5/h7,11-12,14H,2,6,8-10H2,1,3-5H3/t11-,12-,14-/m1/s1.
What are the key properties of methyl (3S)-3-[(4R,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
methyl (3S)-3-[(4R,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate has a molecular weight of 270.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(4R,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate is sourced from PubChem (CID 25241828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).