[(3S)-2,4-dimethyloxan-3-yl] prop-2-enoate

C10H16O3 — CID 89038694

IUPAC[(3S)-2,4-dimethyloxan-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1C(C)CCOC1C
InChIInChI=1S/C10H16O3/c1-4-9(11)13-10-7(2)5-6-12-8(10)3/h4,7-8,10H,1,5-6H2,2-3H3/t7?,8?,10-/m0/s1
InChIKeyZNNBWPZAQFJSJY-KTOWXAHTSA-N
MW184.23 g/mol
LogP1.53
Rot. Bonds2

About [(3S)-2,4-dimethyloxan-3-yl] prop-2-enoate

[(3S)-2,4-dimethyloxan-3-yl] prop-2-enoate (PubChem CID 89038694) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is [(3S)-2,4-dimethyloxan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[(3S)-2,4-dimethyloxan-3-yl] prop-2-enoate
PubChem CID89038694
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name[(3S)-2,4-dimethyloxan-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1C(C)CCOC1C
InChIInChI=1S/C10H16O3/c1-4-9(11)13-10-7(2)5-6-12-8(10)3/h4,7-8,10H,1,5-6H2,2-3H3/t7?,8?,10-/m0/s1
InChIKeyZNNBWPZAQFJSJY-KTOWXAHTSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2,4-dimethyloxan-3-yl] prop-2-enoate?
The IUPAC name of [(3S)-2,4-dimethyloxan-3-yl] prop-2-enoate (CID 89038694) is [(3S)-2,4-dimethyloxan-3-yl] prop-2-enoate.
What is the SMILES notation for [(3S)-2,4-dimethyloxan-3-yl] prop-2-enoate?
The canonical SMILES for [(3S)-2,4-dimethyloxan-3-yl] prop-2-enoate is C=CC(=O)O[C@H]1C(C)CCOC1C.
What is the InChIKey of [(3S)-2,4-dimethyloxan-3-yl] prop-2-enoate?
The InChIKey is ZNNBWPZAQFJSJY-KTOWXAHTSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-9(11)13-10-7(2)5-6-12-8(10)3/h4,7-8,10H,1,5-6H2,2-3H3/t7?,8?,10-/m0/s1.
What are the key properties of [(3S)-2,4-dimethyloxan-3-yl] prop-2-enoate?
[(3S)-2,4-dimethyloxan-3-yl] prop-2-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,4-dimethyloxan-3-yl] prop-2-enoate is sourced from PubChem (CID 89038694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).