(3R,4S)-4-methyl-3-prop-2-enyloxan-2-one

C9H14O2 — CID 134944462

IUPAC(3R,4S)-4-methyl-3-prop-2-enyloxan-2-one
SMILESC=CC[C@H]1C(=O)OCC[C@@H]1C
InChIInChI=1S/C9H14O2/c1-3-4-8-7(2)5-6-11-9(8)10/h3,7-8H,1,4-6H2,2H3/t7-,8+/m0/s1
InChIKeyZFVWNUBWGMXJRI-JGVFFNPUSA-N
MW154.21 g/mol
LogP1.76
Rot. Bonds2

About (3R,4S)-4-methyl-3-prop-2-enyloxan-2-one

(3R,4S)-4-methyl-3-prop-2-enyloxan-2-one (PubChem CID 134944462) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (3R,4S)-4-methyl-3-prop-2-enyloxan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-methyl-3-prop-2-enyloxan-2-one
PubChem CID134944462
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(3R,4S)-4-methyl-3-prop-2-enyloxan-2-one
SMILESC=CC[C@H]1C(=O)OCC[C@@H]1C
InChIInChI=1S/C9H14O2/c1-3-4-8-7(2)5-6-11-9(8)10/h3,7-8H,1,4-6H2,2H3/t7-,8+/m0/s1
InChIKeyZFVWNUBWGMXJRI-JGVFFNPUSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclohexene-1-carboxylic acid, ethyl ester
CID 85803
6-Methylidene-3-propan-2-yloxan-2-one
CID 14952533
3-Cyclohexene-1-carboxylic acid, 2-ethylhexyl ester
CID 112639
3-(Prop-2-en-1-yl)oxane-2,6-dione
CID 15548830
(4aS,7aR)-4,4a,7,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 10374523
2-Ethylhexyl 4-pentenoate
CID 129658759
Ethyl 3-ethenylhexanoate
CID 10080811
tetrahydro-3-(2-propenyl)-2H-pyran-2-one
CID 11263532
2-Allyl-hexanoic acid ethyl ester
CID 24978297
ethyl (1S)-cyclohex-3-ene-1-carboxylate
CID 40552901
cis-Pent-2-enyl-pentanolide
CID 67243802
(R)-4-vinyltetrahydro-2H-pyran-2-one
CID 101412797

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-methyl-3-prop-2-enyloxan-2-one?
The IUPAC name of (3R,4S)-4-methyl-3-prop-2-enyloxan-2-one (CID 134944462) is (3R,4S)-4-methyl-3-prop-2-enyloxan-2-one.
What is the SMILES notation for (3R,4S)-4-methyl-3-prop-2-enyloxan-2-one?
The canonical SMILES for (3R,4S)-4-methyl-3-prop-2-enyloxan-2-one is C=CC[C@H]1C(=O)OCC[C@@H]1C.
What is the InChIKey of (3R,4S)-4-methyl-3-prop-2-enyloxan-2-one?
The InChIKey is ZFVWNUBWGMXJRI-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-4-8-7(2)5-6-11-9(8)10/h3,7-8H,1,4-6H2,2H3/t7-,8+/m0/s1.
What are the key properties of (3R,4S)-4-methyl-3-prop-2-enyloxan-2-one?
(3R,4S)-4-methyl-3-prop-2-enyloxan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-methyl-3-prop-2-enyloxan-2-one is sourced from PubChem (CID 134944462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).