11-[(3S,5S)-5-methyl-1,2,4-trioxolan-3-yl]undecanal

C14H26O4 — CID 10801206

IUPAC11-[(3S,5S)-5-methyl-1,2,4-trioxolan-3-yl]undecanal
SMILESC[C@@H]1OO[C@@H](CCCCCCCCCCC=O)O1
InChIInChI=1S/C14H26O4/c1-13-16-14(18-17-13)11-9-7-5-3-2-4-6-8-10-12-15/h12-14H,2-11H2,1H3/t13-,14-/m0/s1
InChIKeyJXVKDSJCPXZEOB-KBPBESRZSA-N
MW258.36 g/mol
LogP3.74
Rot. Bonds11

About 11-[(3S,5S)-5-methyl-1,2,4-trioxolan-3-yl]undecanal

11-[(3S,5S)-5-methyl-1,2,4-trioxolan-3-yl]undecanal (PubChem CID 10801206) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 11-[(3S,5S)-5-methyl-1,2,4-trioxolan-3-yl]undecanal.

Molecular Properties

Compound Name11-[(3S,5S)-5-methyl-1,2,4-trioxolan-3-yl]undecanal
PubChem CID10801206
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name11-[(3S,5S)-5-methyl-1,2,4-trioxolan-3-yl]undecanal
SMILESC[C@@H]1OO[C@@H](CCCCCCCCCCC=O)O1
InChIInChI=1S/C14H26O4/c1-13-16-14(18-17-13)11-9-7-5-3-2-4-6-8-10-12-15/h12-14H,2-11H2,1H3/t13-,14-/m0/s1
InChIKeyJXVKDSJCPXZEOB-KBPBESRZSA-N
XLogP3.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-[6-(1,2,4-trioxolan-3-yl)hexyl]-1,2,4-trioxolane
CID 85231132
6-(1,3-dioxolan-2-yl)hexanal
CID 13164762
8-(3-octyloxiran-2-yl)octanal
CID 87656072
pentadecanedial
CID 22887412
8-trimethylsilyloctanal
CID 164916238
13-cyclohexyltridecanal
CID 173254784
methyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate
CID 15140121
10-silyldecanal
CID 123679175
13-[(1S,2R)-2-icosylcyclopropyl]tridecanal
CID 11295341
decanal;decane
CID 157361056
9-silylnonanal
CID 123563301
tetrakis(rhodium);tridecanal
CID 173078093

Frequently Asked Questions

What is the IUPAC name of 11-[(3S,5S)-5-methyl-1,2,4-trioxolan-3-yl]undecanal?
The IUPAC name of 11-[(3S,5S)-5-methyl-1,2,4-trioxolan-3-yl]undecanal (CID 10801206) is 11-[(3S,5S)-5-methyl-1,2,4-trioxolan-3-yl]undecanal.
What is the SMILES notation for 11-[(3S,5S)-5-methyl-1,2,4-trioxolan-3-yl]undecanal?
The canonical SMILES for 11-[(3S,5S)-5-methyl-1,2,4-trioxolan-3-yl]undecanal is C[C@@H]1OO[C@@H](CCCCCCCCCCC=O)O1.
What is the InChIKey of 11-[(3S,5S)-5-methyl-1,2,4-trioxolan-3-yl]undecanal?
The InChIKey is JXVKDSJCPXZEOB-KBPBESRZSA-N. The full InChI is InChI=1S/C14H26O4/c1-13-16-14(18-17-13)11-9-7-5-3-2-4-6-8-10-12-15/h12-14H,2-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of 11-[(3S,5S)-5-methyl-1,2,4-trioxolan-3-yl]undecanal?
11-[(3S,5S)-5-methyl-1,2,4-trioxolan-3-yl]undecanal has a molecular weight of 258.36 g/mol, XLogP of 3.74, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3S,5S)-5-methyl-1,2,4-trioxolan-3-yl]undecanal is sourced from PubChem (CID 10801206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).