(E,2R)-11-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)undec-4-enal

C22H40O5 — CID 11731768

IUPAC(E,2R)-11-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)undec-4-enal
SMILESCCCCCCC1(CCCCCC/C=C/C[C@H](C=O)OCOC)OCCO1
InChIInChI=1S/C22H40O5/c1-3-4-5-12-15-22(26-17-18-27-22)16-13-10-8-6-7-9-11-14-21(19-23)25-20-24-2/h9,11,19,21H,3-8,10,12-18,20H2,1-2H3/b11-9+/t21-/m1/s1
InChIKeyQDHWMGWCSPUCKD-FKVRIVCVSA-N
MW384.56 g/mol
LogP5.17
Rot. Bonds18

About (E,2R)-11-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)undec-4-enal

(E,2R)-11-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)undec-4-enal (PubChem CID 11731768) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is (E,2R)-11-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)undec-4-enal.

Molecular Properties

Compound Name(E,2R)-11-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)undec-4-enal
PubChem CID11731768
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Name(E,2R)-11-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)undec-4-enal
SMILESCCCCCCC1(CCCCCC/C=C/C[C@H](C=O)OCOC)OCCO1
InChIInChI=1S/C22H40O5/c1-3-4-5-12-15-22(26-17-18-27-22)16-13-10-8-6-7-9-11-14-21(19-23)25-20-24-2/h9,11,19,21H,3-8,10,12-18,20H2,1-2H3/b11-9+/t21-/m1/s1
InChIKeyQDHWMGWCSPUCKD-FKVRIVCVSA-N
XLogP5.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

(5R)-5-[(Z)-docos-13-enyl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 101891753
(E,2R)-7-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)hept-4-enal
CID 134971173
1-[5-acetyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanone
CID 58473238
(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enal
CID 59371790
[(Z)-octadec-9-enyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 60047973
Octadec-9-enyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 72631929
3-[2,2-Bis(octadeca-6,9,12-trienyl)-1,3-dioxolan-4-yl]propanal
CID 123386316
(4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 178179083
ethyl (E)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate
CID 10500963
ethyl (E)-7-[(4S,5S)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate
CID 10960867
(Z,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)undec-5-en-2-one
CID 11045703
(E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enal
CID 11461497

Frequently Asked Questions

What is the IUPAC name of (E,2R)-11-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)undec-4-enal?
The IUPAC name of (E,2R)-11-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)undec-4-enal (CID 11731768) is (E,2R)-11-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)undec-4-enal.
What is the SMILES notation for (E,2R)-11-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)undec-4-enal?
The canonical SMILES for (E,2R)-11-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)undec-4-enal is CCCCCCC1(CCCCCC/C=C/C[C@H](C=O)OCOC)OCCO1.
What is the InChIKey of (E,2R)-11-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)undec-4-enal?
The InChIKey is QDHWMGWCSPUCKD-FKVRIVCVSA-N. The full InChI is InChI=1S/C22H40O5/c1-3-4-5-12-15-22(26-17-18-27-22)16-13-10-8-6-7-9-11-14-21(19-23)25-20-24-2/h9,11,19,21H,3-8,10,12-18,20H2,1-2H3/b11-9+/t21-/m1/s1.
What are the key properties of (E,2R)-11-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)undec-4-enal?
(E,2R)-11-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)undec-4-enal has a molecular weight of 384.56 g/mol, XLogP of 5.17, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-11-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)undec-4-enal is sourced from PubChem (CID 11731768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).