(E,2R)-2-[(2R)-oxan-2-yl]oct-3-enal

C13H22O2 — CID 101426713

IUPAC(E,2R)-2-[(2R)-oxan-2-yl]oct-3-enal
SMILESCCCC/C=C/[C@@H](C=O)[C@H]1CCCCO1
InChIInChI=1S/C13H22O2/c1-2-3-4-5-8-12(11-14)13-9-6-7-10-15-13/h5,8,11-13H,2-4,6-7,9-10H2,1H3/b8-5+/t12-,13+/m0/s1
InChIKeyICRRZVASFCVHQG-DGYDABPTSA-N
MW210.32 g/mol
LogP3.12
Rot. Bonds6

About (E,2R)-2-[(2R)-oxan-2-yl]oct-3-enal

(E,2R)-2-[(2R)-oxan-2-yl]oct-3-enal (PubChem CID 101426713) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (E,2R)-2-[(2R)-oxan-2-yl]oct-3-enal.

Molecular Properties

Compound Name(E,2R)-2-[(2R)-oxan-2-yl]oct-3-enal
PubChem CID101426713
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(E,2R)-2-[(2R)-oxan-2-yl]oct-3-enal
SMILESCCCC/C=C/[C@@H](C=O)[C@H]1CCCCO1
InChIInChI=1S/C13H22O2/c1-2-3-4-5-8-12(11-14)13-9-6-7-10-15-13/h5,8,11-13H,2-4,6-7,9-10H2,1H3/b8-5+/t12-,13+/m0/s1
InChIKeyICRRZVASFCVHQG-DGYDABPTSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.12
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

(2S,3R,6R)-2-hex-5-enyl-3,6-dimethyloxan-4-one
CID 9794332
7-Epi-6,10-epoxybisabol-2-en-12-al
CID 91747465
7-Epi-6,10-epoxybisabol-3-en-12-al
CID 91747466
11-Epi-6,10-epoxybisabol-2-en-12-al
CID 91747472
11-Epi-6,10-epoxybisabol-3-en-12-al
CID 91747473
(E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one
CID 59456476
(5R,6S)-3,5-dimethyl-6-[(E,2S)-pent-3-en-2-yl]oxane-2,4-dione
CID 59869549
(3S,5R,6S)-3,5-dimethyl-6-[(E)-pent-3-en-2-yl]oxane-2,4-dione
CID 67215057
(5R,6S)-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxane-2,4-dione
CID 67215060
(3R,5R,6S)-3,5-dimethyl-6-[(E,2S)-pent-3-en-2-yl]oxane-2,4-dione
CID 68217547
Methyl 2-(oxan-2-yl)hex-3-enoate
CID 70505954
(5R,6S)-3,5-dimethyl-6-pent-3-en-2-yloxane-2,4-dione
CID 90685601

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-[(2R)-oxan-2-yl]oct-3-enal?
The IUPAC name of (E,2R)-2-[(2R)-oxan-2-yl]oct-3-enal (CID 101426713) is (E,2R)-2-[(2R)-oxan-2-yl]oct-3-enal.
What is the SMILES notation for (E,2R)-2-[(2R)-oxan-2-yl]oct-3-enal?
The canonical SMILES for (E,2R)-2-[(2R)-oxan-2-yl]oct-3-enal is CCCC/C=C/[C@@H](C=O)[C@H]1CCCCO1.
What is the InChIKey of (E,2R)-2-[(2R)-oxan-2-yl]oct-3-enal?
The InChIKey is ICRRZVASFCVHQG-DGYDABPTSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-3-4-5-8-12(11-14)13-9-6-7-10-15-13/h5,8,11-13H,2-4,6-7,9-10H2,1H3/b8-5+/t12-,13+/m0/s1.
What are the key properties of (E,2R)-2-[(2R)-oxan-2-yl]oct-3-enal?
(E,2R)-2-[(2R)-oxan-2-yl]oct-3-enal has a molecular weight of 210.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-[(2R)-oxan-2-yl]oct-3-enal is sourced from PubChem (CID 101426713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).