(2R,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-enal

C11H20O3 — CID 50900157

IUPAC(2R,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-enal
SMILESC=CC[C@H](OC(C)OCC)[C@@H](C)C=O
InChIInChI=1S/C11H20O3/c1-5-7-11(9(3)8-12)14-10(4)13-6-2/h5,8-11H,1,6-7H2,2-4H3/t9-,10?,11-/m0/s1
InChIKeySFJPNMBIMCSOOE-JRUYECLLSA-N
MW200.28 g/mol
LogP2.17
Rot. Bonds8

About (2R,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-enal

(2R,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-enal (PubChem CID 50900157) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (2R,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-enal.

Molecular Properties

Compound Name(2R,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-enal
PubChem CID50900157
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(2R,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-enal
SMILESC=CC[C@H](OC(C)OCC)[C@@H](C)C=O
InChIInChI=1S/C11H20O3/c1-5-7-11(9(3)8-12)14-10(4)13-6-2/h5,8-11H,1,6-7H2,2-4H3/t9-,10?,11-/m0/s1
InChIKeySFJPNMBIMCSOOE-JRUYECLLSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-enal?
The IUPAC name of (2R,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-enal (CID 50900157) is (2R,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-enal.
What is the SMILES notation for (2R,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-enal?
The canonical SMILES for (2R,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-enal is C=CC[C@H](OC(C)OCC)[C@@H](C)C=O.
What is the InChIKey of (2R,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-enal?
The InChIKey is SFJPNMBIMCSOOE-JRUYECLLSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-7-11(9(3)8-12)14-10(4)13-6-2/h5,8-11H,1,6-7H2,2-4H3/t9-,10?,11-/m0/s1.
What are the key properties of (2R,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-enal?
(2R,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-enal has a molecular weight of 200.28 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-enal is sourced from PubChem (CID 50900157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).