(3S,5S)-3,5-bis(2-ethylhexoxy)oxane-4-carbaldehyde

C22H42O4 — CID 126614819

IUPAC(3S,5S)-3,5-bis(2-ethylhexoxy)oxane-4-carbaldehyde
SMILESCCCCC(CC)CO[C@@H]1COC[C@@H](OCC(CC)CCCC)C1C=O
InChIInChI=1S/C22H42O4/c1-5-9-11-18(7-3)14-25-21-16-24-17-22(20(21)13-23)26-15-19(8-4)12-10-6-2/h13,18-22H,5-12,14-17H2,1-4H3/t18?,19?,20?,21-,22-/m1/s1
InChIKeySAEAVCSFOBYVHP-WAYZNYOTSA-N
MW370.57 g/mol
LogP5.03
Rot. Bonds15

About (3S,5S)-3,5-bis(2-ethylhexoxy)oxane-4-carbaldehyde

(3S,5S)-3,5-bis(2-ethylhexoxy)oxane-4-carbaldehyde (PubChem CID 126614819) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is (3S,5S)-3,5-bis(2-ethylhexoxy)oxane-4-carbaldehyde.

Molecular Properties

Compound Name(3S,5S)-3,5-bis(2-ethylhexoxy)oxane-4-carbaldehyde
PubChem CID126614819
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name(3S,5S)-3,5-bis(2-ethylhexoxy)oxane-4-carbaldehyde
SMILESCCCCC(CC)CO[C@@H]1COC[C@@H](OCC(CC)CCCC)C1C=O
InChIInChI=1S/C22H42O4/c1-5-9-11-18(7-3)14-25-21-16-24-17-22(20(21)13-23)26-15-19(8-4)12-10-6-2/h13,18-22H,5-12,14-17H2,1-4H3/t18?,19?,20?,21-,22-/m1/s1
InChIKeySAEAVCSFOBYVHP-WAYZNYOTSA-N
XLogP5.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-bis(2-ethylhexoxy)oxane-4-carbaldehyde?
The IUPAC name of (3S,5S)-3,5-bis(2-ethylhexoxy)oxane-4-carbaldehyde (CID 126614819) is (3S,5S)-3,5-bis(2-ethylhexoxy)oxane-4-carbaldehyde.
What is the SMILES notation for (3S,5S)-3,5-bis(2-ethylhexoxy)oxane-4-carbaldehyde?
The canonical SMILES for (3S,5S)-3,5-bis(2-ethylhexoxy)oxane-4-carbaldehyde is CCCCC(CC)CO[C@@H]1COC[C@@H](OCC(CC)CCCC)C1C=O.
What is the InChIKey of (3S,5S)-3,5-bis(2-ethylhexoxy)oxane-4-carbaldehyde?
The InChIKey is SAEAVCSFOBYVHP-WAYZNYOTSA-N. The full InChI is InChI=1S/C22H42O4/c1-5-9-11-18(7-3)14-25-21-16-24-17-22(20(21)13-23)26-15-19(8-4)12-10-6-2/h13,18-22H,5-12,14-17H2,1-4H3/t18?,19?,20?,21-,22-/m1/s1.
What are the key properties of (3S,5S)-3,5-bis(2-ethylhexoxy)oxane-4-carbaldehyde?
(3S,5S)-3,5-bis(2-ethylhexoxy)oxane-4-carbaldehyde has a molecular weight of 370.57 g/mol, XLogP of 5.03, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-bis(2-ethylhexoxy)oxane-4-carbaldehyde is sourced from PubChem (CID 126614819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).