(E,2R)-2-[(1S)-1-butoxyethyl]oct-3-enal

C14H26O2 — CID 101426710

IUPAC(E,2R)-2-[(1S)-1-butoxyethyl]oct-3-enal
SMILESCCCC/C=C/[C@@H](C=O)[C@H](C)OCCCC
InChIInChI=1S/C14H26O2/c1-4-6-8-9-10-14(12-15)13(3)16-11-7-5-2/h9-10,12-14H,4-8,11H2,1-3H3/b10-9+/t13-,14-/m0/s1
InChIKeyNDVBPGHYAGEDPI-KYXFNPKGSA-N
MW226.36 g/mol
LogP3.75
Rot. Bonds10

About (E,2R)-2-[(1S)-1-butoxyethyl]oct-3-enal

(E,2R)-2-[(1S)-1-butoxyethyl]oct-3-enal (PubChem CID 101426710) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (E,2R)-2-[(1S)-1-butoxyethyl]oct-3-enal.

Molecular Properties

Compound Name(E,2R)-2-[(1S)-1-butoxyethyl]oct-3-enal
PubChem CID101426710
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(E,2R)-2-[(1S)-1-butoxyethyl]oct-3-enal
SMILESCCCC/C=C/[C@@H](C=O)[C@H](C)OCCCC
InChIInChI=1S/C14H26O2/c1-4-6-8-9-10-14(12-15)13(3)16-11-7-5-2/h9-10,12-14H,4-8,11H2,1-3H3/b10-9+/t13-,14-/m0/s1
InChIKeyNDVBPGHYAGEDPI-KYXFNPKGSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-[(1S)-1-butoxyethyl]oct-3-enal?
The IUPAC name of (E,2R)-2-[(1S)-1-butoxyethyl]oct-3-enal (CID 101426710) is (E,2R)-2-[(1S)-1-butoxyethyl]oct-3-enal.
What is the SMILES notation for (E,2R)-2-[(1S)-1-butoxyethyl]oct-3-enal?
The canonical SMILES for (E,2R)-2-[(1S)-1-butoxyethyl]oct-3-enal is CCCC/C=C/[C@@H](C=O)[C@H](C)OCCCC.
What is the InChIKey of (E,2R)-2-[(1S)-1-butoxyethyl]oct-3-enal?
The InChIKey is NDVBPGHYAGEDPI-KYXFNPKGSA-N. The full InChI is InChI=1S/C14H26O2/c1-4-6-8-9-10-14(12-15)13(3)16-11-7-5-2/h9-10,12-14H,4-8,11H2,1-3H3/b10-9+/t13-,14-/m0/s1.
What are the key properties of (E,2R)-2-[(1S)-1-butoxyethyl]oct-3-enal?
(E,2R)-2-[(1S)-1-butoxyethyl]oct-3-enal has a molecular weight of 226.36 g/mol, XLogP of 3.75, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-[(1S)-1-butoxyethyl]oct-3-enal is sourced from PubChem (CID 101426710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).