methyl (3S)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate

C13H22O4 — CID 10879306

IUPACmethyl (3S)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate
SMILESC=C(C)[C@@H](CCC1(C)OCCO1)CC(=O)OC
InChIInChI=1S/C13H22O4/c1-10(2)11(9-12(14)15-4)5-6-13(3)16-7-8-17-13/h11H,1,5-9H2,2-4H3/t11-/m0/s1
InChIKeyBASPXPFDQXEDDU-NSHDSACASA-N
MW242.31 g/mol
LogP2.29
Rot. Bonds6

About methyl (3S)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate

methyl (3S)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate (PubChem CID 10879306) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl (3S)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (3S)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate
PubChem CID10879306
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl (3S)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate
SMILESC=C(C)[C@@H](CCC1(C)OCCO1)CC(=O)OC
InChIInChI=1S/C13H22O4/c1-10(2)11(9-12(14)15-4)5-6-13(3)16-7-8-17-13/h11H,1,5-9H2,2-4H3/t11-/m0/s1
InChIKeyBASPXPFDQXEDDU-NSHDSACASA-N
XLogP2.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.29
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)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate?
The IUPAC name of methyl (3S)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate (CID 10879306) is methyl (3S)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate.
What is the SMILES notation for methyl (3S)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate?
The canonical SMILES for methyl (3S)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate is C=C(C)[C@@H](CCC1(C)OCCO1)CC(=O)OC.
What is the InChIKey of methyl (3S)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate?
The InChIKey is BASPXPFDQXEDDU-NSHDSACASA-N. The full InChI is InChI=1S/C13H22O4/c1-10(2)11(9-12(14)15-4)5-6-13(3)16-7-8-17-13/h11H,1,5-9H2,2-4H3/t11-/m0/s1.
What are the key properties of methyl (3S)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate?
methyl (3S)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate is sourced from PubChem (CID 10879306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).