2-[(2S,4S,6S)-2-methyl-6-(7-methyloct-6-enyl)-1,3-dioxan-4-yl]acetaldehyde

C16H28O3 — CID 11119104

IUPAC2-[(2S,4S,6S)-2-methyl-6-(7-methyloct-6-enyl)-1,3-dioxan-4-yl]acetaldehyde
SMILESCC(C)=CCCCCC[C@H]1C[C@@H](CC=O)O[C@@H](C)O1
InChIInChI=1S/C16H28O3/c1-13(2)8-6-4-5-7-9-15-12-16(10-11-17)19-14(3)18-15/h8,11,14-16H,4-7,9-10,12H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyCKVVKKWYBJNCGC-HRCADAONSA-N
MW268.40 g/mol
LogP4.01
Rot. Bonds8

About 2-[(2S,4S,6S)-2-methyl-6-(7-methyloct-6-enyl)-1,3-dioxan-4-yl]acetaldehyde

2-[(2S,4S,6S)-2-methyl-6-(7-methyloct-6-enyl)-1,3-dioxan-4-yl]acetaldehyde (PubChem CID 11119104) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-[(2S,4S,6S)-2-methyl-6-(7-methyloct-6-enyl)-1,3-dioxan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,4S,6S)-2-methyl-6-(7-methyloct-6-enyl)-1,3-dioxan-4-yl]acetaldehyde
PubChem CID11119104
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name2-[(2S,4S,6S)-2-methyl-6-(7-methyloct-6-enyl)-1,3-dioxan-4-yl]acetaldehyde
SMILESCC(C)=CCCCCC[C@H]1C[C@@H](CC=O)O[C@@H](C)O1
InChIInChI=1S/C16H28O3/c1-13(2)8-6-4-5-7-9-15-12-16(10-11-17)19-14(3)18-15/h8,11,14-16H,4-7,9-10,12H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyCKVVKKWYBJNCGC-HRCADAONSA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.01
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'}

Analyze 2-[(2S,4S,6S)-2-methyl-6-(7-methyloct-6-enyl)-1,3-dioxan-4-yl]acetaldehyde with MolForge

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Related Compounds

(2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal
CID 23630430
(10R)-2-methyl-10-(oxan-2-yloxy)undec-2-en-6-one
CID 100939993
(Z,3S)-3-(oxan-2-yloxy)icos-11-enal
CID 13817948
2-[2-Methyl-6-(3-methylbut-2-enyl)-1,3-dioxan-4-yl]acetaldehyde
CID 53692845
3-[(2R)-oxan-2-yl]oxyicos-11-enal
CID 53787614
3-(Oxan-2-yloxy)icosa-11,14-dienal
CID 54041405
3-[(2S)-oxan-2-yl]oxyicos-11-enal
CID 57056087
3-(Oxan-2-yloxy)icos-11-enal
CID 76068995
(Z)-3-[(2S)-oxan-2-yl]oxyicos-11-enal
CID 88466062
(11Z,14Z)-3-(oxan-2-yloxy)icosa-11,14-dienal
CID 88466153
(Z,3R)-3-(oxan-2-yloxy)icos-11-enal
CID 88466244
(Z)-3-[(2R)-oxan-2-yl]oxyicos-11-enal
CID 88466245

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,6S)-2-methyl-6-(7-methyloct-6-enyl)-1,3-dioxan-4-yl]acetaldehyde?
The IUPAC name of 2-[(2S,4S,6S)-2-methyl-6-(7-methyloct-6-enyl)-1,3-dioxan-4-yl]acetaldehyde (CID 11119104) is 2-[(2S,4S,6S)-2-methyl-6-(7-methyloct-6-enyl)-1,3-dioxan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,4S,6S)-2-methyl-6-(7-methyloct-6-enyl)-1,3-dioxan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,4S,6S)-2-methyl-6-(7-methyloct-6-enyl)-1,3-dioxan-4-yl]acetaldehyde is CC(C)=CCCCCC[C@H]1C[C@@H](CC=O)O[C@@H](C)O1.
What is the InChIKey of 2-[(2S,4S,6S)-2-methyl-6-(7-methyloct-6-enyl)-1,3-dioxan-4-yl]acetaldehyde?
The InChIKey is CKVVKKWYBJNCGC-HRCADAONSA-N. The full InChI is InChI=1S/C16H28O3/c1-13(2)8-6-4-5-7-9-15-12-16(10-11-17)19-14(3)18-15/h8,11,14-16H,4-7,9-10,12H2,1-3H3/t14-,15-,16+/m0/s1.
What are the key properties of 2-[(2S,4S,6S)-2-methyl-6-(7-methyloct-6-enyl)-1,3-dioxan-4-yl]acetaldehyde?
2-[(2S,4S,6S)-2-methyl-6-(7-methyloct-6-enyl)-1,3-dioxan-4-yl]acetaldehyde has a molecular weight of 268.40 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,6S)-2-methyl-6-(7-methyloct-6-enyl)-1,3-dioxan-4-yl]acetaldehyde is sourced from PubChem (CID 11119104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).