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

C14H26O2 — CID 101426711

IUPAC(E,2R)-2-[(1R)-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+/m1/s1
InChIKeyNDVBPGHYAGEDPI-HOQBHHMFSA-N
MW226.36 g/mol
LogP3.75
Rot. Bonds10

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

(E,2R)-2-[(1R)-1-butoxyethyl]oct-3-enal (PubChem CID 101426711) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (E,2R)-2-[(1R)-1-butoxyethyl]oct-3-enal.

Molecular Properties

Compound Name(E,2R)-2-[(1R)-1-butoxyethyl]oct-3-enal
PubChem CID101426711
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(E,2R)-2-[(1R)-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+/m1/s1
InChIKeyNDVBPGHYAGEDPI-HOQBHHMFSA-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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Related Compounds

11-butoxy-11-(1-butoxy-11-oxoundec-2-enoxy)undec-9-enal
CID 162350669
(E)-2-butoxy-3,7-dimethyloct-4-enal
CID 88768375
15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal
CID 162350267
14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal
CID 162350460
(Z)-2-methyloct-3-ene;octane
CID 159051061
(E)-3-methylnon-4-ene
CID 13082837
(3E,6E)-2-methylundeca-3,6-dienal
CID 173250219
14-(2-tetradec-9-enoxypropoxy)tetradec-5-ene
CID 123583402
methyl [(E)-oct-3-en-2-yl] carbonate
CID 14170336
(E)-8-butoxynon-3-ene;ethane
CID 143984498
(4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene
CID 175229325
diethyl 2-[(E)-oct-3-en-2-yl]propanedioate
CID 11369249

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-[(1R)-1-butoxyethyl]oct-3-enal?
The IUPAC name of (E,2R)-2-[(1R)-1-butoxyethyl]oct-3-enal (CID 101426711) is (E,2R)-2-[(1R)-1-butoxyethyl]oct-3-enal.
What is the SMILES notation for (E,2R)-2-[(1R)-1-butoxyethyl]oct-3-enal?
The canonical SMILES for (E,2R)-2-[(1R)-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-[(1R)-1-butoxyethyl]oct-3-enal?
The InChIKey is NDVBPGHYAGEDPI-HOQBHHMFSA-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+/m1/s1.
What are the key properties of (E,2R)-2-[(1R)-1-butoxyethyl]oct-3-enal?
(E,2R)-2-[(1R)-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-[(1R)-1-butoxyethyl]oct-3-enal is sourced from PubChem (CID 101426711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).