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

C20H36O3 — CID 11461497

IUPAC(E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enal
SMILESCCCCCCC1(CCCCCC/C=C/CCC=O)OCCO1
InChIInChI=1S/C20H36O3/c1-2-3-4-12-15-20(22-18-19-23-20)16-13-10-8-6-5-7-9-11-14-17-21/h7,9,17H,2-6,8,10-16,18-19H2,1H3/b9-7+
InChIKeyZLQFFLSVLXXWBP-VQHVLOKHSA-N
MW324.50 g/mol
LogP5.58
Rot. Bonds15

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

(E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enal (PubChem CID 11461497) has the molecular formula C20H36O3 and a molecular weight of 324.50 g/mol. Its IUPAC name is (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enal.

Molecular Properties

Compound Name(E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enal
PubChem CID11461497
Molecular FormulaC20H36O3
Molecular Weight324.50 g/mol
Exact Mass324.27
IUPAC Name(E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enal
SMILESCCCCCCC1(CCCCCC/C=C/CCC=O)OCCO1
InChIInChI=1S/C20H36O3/c1-2-3-4-12-15-20(22-18-19-23-20)16-13-10-8-6-5-7-9-11-14-17-21/h7,9,17H,2-6,8,10-16,18-19H2,1H3/b9-7+
InChIKeyZLQFFLSVLXXWBP-VQHVLOKHSA-N
XLogP5.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.50
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

9-Octadecenyl-1-O-glycerol, isopropylidene derivative
CID 13374781
(Z)-1-(1,3-dioxolan-2-yl)non-6-en-3-one
CID 131857971
(E,2R)-7-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)hept-4-enal
CID 134971173
ethyl (Z)-7-(2-hexyl-1,3-dioxolan-2-yl)hept-4-enoate
CID 134971242
9-Hexadecenyl-1-O-glycerol, isopropylidene derivative
CID 91701499
4-(Hexadec-11-enoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 53739932
4-Dec-2-enyl-2,2-dimethyl-5-pentyl-1,3-dioxolane
CID 53982787
2,2-Dimethyl-4-{[(octadec-9-en-1-yl)oxy]methyl}-1,3-dioxolane
CID 54159215
2,2-Dimethyl-4-octadec-9-enoxy-1,3-dioxolane
CID 54239699
2-dodecyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
CID 58069507
(4S)-4-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
CID 58069555
(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-1,3-dioxolane
CID 58069594

Frequently Asked Questions

What is the IUPAC name of (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enal?
The IUPAC name of (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enal (CID 11461497) is (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enal.
What is the SMILES notation for (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enal?
The canonical SMILES for (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enal is CCCCCCC1(CCCCCC/C=C/CCC=O)OCCO1.
What is the InChIKey of (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enal?
The InChIKey is ZLQFFLSVLXXWBP-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H36O3/c1-2-3-4-12-15-20(22-18-19-23-20)16-13-10-8-6-5-7-9-11-14-17-21/h7,9,17H,2-6,8,10-16,18-19H2,1H3/b9-7+.
What are the key properties of (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enal?
(E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enal has a molecular weight of 324.50 g/mol, XLogP of 5.58, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-11-(2-hexyl-1,3-dioxolan-2-yl)undec-4-enal is sourced from PubChem (CID 11461497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).