ethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate

C14H26O2 — CID 24881638

IUPACethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate
SMILESC/C=C/[C@H](CCCC)[C@H](CC)C(=O)OCC
InChIInChI=1S/C14H26O2/c1-5-9-11-12(10-6-2)13(7-3)14(15)16-8-4/h6,10,12-13H,5,7-9,11H2,1-4H3/b10-6+/t12-,13+/m1/s1
InChIKeyURPRPKQAYWEXBC-QFPXWBCESA-N
MW226.36 g/mol
LogP3.96
Rot. Bonds8

About ethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate

ethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate (PubChem CID 24881638) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is ethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate
PubChem CID24881638
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nameethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate
SMILESC/C=C/[C@H](CCCC)[C@H](CC)C(=O)OCC
InChIInChI=1S/C14H26O2/c1-5-9-11-12(10-6-2)13(7-3)14(15)16-8-4/h6,10,12-13H,5,7-9,11H2,1-4H3/b10-6+/t12-,13+/m1/s1
InChIKeyURPRPKQAYWEXBC-QFPXWBCESA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.96
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

Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Chaulmoogric acid ethyl ester
CID 23615635
Isobutyl 10-undecenoate
CID 79457
9-Octadecenoic acid (9Z)-, 2-methylpropyl ester
CID 6436361
Cnidilide
CID 160710
Hexyldecyl Oleate
CID 6433037
Octyldodecyl Oleate
CID 6436561
Isodecyl Oleate
CID 6436737
Ethylhexyl Oleate
CID 6438028
2,5-Furandione, dihydro-3-(tetrapropenyl)-
CID 6438029
Diisostearyl Dimer Dilinoleate
CID 71587394

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate?
The IUPAC name of ethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate (CID 24881638) is ethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate.
What is the SMILES notation for ethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate?
The canonical SMILES for ethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate is C/C=C/[C@H](CCCC)[C@H](CC)C(=O)OCC.
What is the InChIKey of ethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate?
The InChIKey is URPRPKQAYWEXBC-QFPXWBCESA-N. The full InChI is InChI=1S/C14H26O2/c1-5-9-11-12(10-6-2)13(7-3)14(15)16-8-4/h6,10,12-13H,5,7-9,11H2,1-4H3/b10-6+/t12-,13+/m1/s1.
What are the key properties of ethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate?
ethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate has a molecular weight of 226.36 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate is sourced from PubChem (CID 24881638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).