[(2S,3R)-3-prop-2-enylheptan-2-yl] acetate

C12H22O2 — CID 130192552

IUPAC[(2S,3R)-3-prop-2-enylheptan-2-yl] acetate
SMILESC=CC[C@@H](CCCC)[C@H](C)OC(C)=O
InChIInChI=1S/C12H22O2/c1-5-7-9-12(8-6-2)10(3)14-11(4)13/h6,10,12H,2,5,7-9H2,1,3-4H3/t10-,12-/m0/s1
InChIKeyZMPVUNMVFUGCRO-JQWIXIFHSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds7

About [(2S,3R)-3-prop-2-enylheptan-2-yl] acetate

[(2S,3R)-3-prop-2-enylheptan-2-yl] acetate (PubChem CID 130192552) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(2S,3R)-3-prop-2-enylheptan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-3-prop-2-enylheptan-2-yl] acetate
PubChem CID130192552
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(2S,3R)-3-prop-2-enylheptan-2-yl] acetate
SMILESC=CC[C@@H](CCCC)[C@H](C)OC(C)=O
InChIInChI=1S/C12H22O2/c1-5-7-9-12(8-6-2)10(3)14-11(4)13/h6,10,12H,2,5,7-9H2,1,3-4H3/t10-,12-/m0/s1
InChIKeyZMPVUNMVFUGCRO-JQWIXIFHSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(2S,3R)-3-prop-2-enylheptan-2-yl] acetate?
The IUPAC name of [(2S,3R)-3-prop-2-enylheptan-2-yl] acetate (CID 130192552) is [(2S,3R)-3-prop-2-enylheptan-2-yl] acetate.
What is the SMILES notation for [(2S,3R)-3-prop-2-enylheptan-2-yl] acetate?
The canonical SMILES for [(2S,3R)-3-prop-2-enylheptan-2-yl] acetate is C=CC[C@@H](CCCC)[C@H](C)OC(C)=O.
What is the InChIKey of [(2S,3R)-3-prop-2-enylheptan-2-yl] acetate?
The InChIKey is ZMPVUNMVFUGCRO-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-7-9-12(8-6-2)10(3)14-11(4)13/h6,10,12H,2,5,7-9H2,1,3-4H3/t10-,12-/m0/s1.
What are the key properties of [(2S,3R)-3-prop-2-enylheptan-2-yl] acetate?
[(2S,3R)-3-prop-2-enylheptan-2-yl] acetate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-prop-2-enylheptan-2-yl] acetate is sourced from PubChem (CID 130192552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).