2-[2,2-dimethyl-5-[(E)-2-methylideneoct-3-enyl]-1,3-dioxan-5-yl]acetaldehyde

C17H28O3 — CID 11044176

IUPAC2-[2,2-dimethyl-5-[(E)-2-methylideneoct-3-enyl]-1,3-dioxan-5-yl]acetaldehyde
SMILESC=C(/C=C/CCCC)CC1(CC=O)COC(C)(C)OC1
InChIInChI=1S/C17H28O3/c1-5-6-7-8-9-15(2)12-17(10-11-18)13-19-16(3,4)20-14-17/h8-9,11H,2,5-7,10,12-14H2,1,3-4H3/b9-8+
InChIKeyFYDMMVPRSBCDMP-CMDGGOBGSA-N
MW280.41 g/mol
LogP4.04
Rot. Bonds8

About 2-[2,2-dimethyl-5-[(E)-2-methylideneoct-3-enyl]-1,3-dioxan-5-yl]acetaldehyde

2-[2,2-dimethyl-5-[(E)-2-methylideneoct-3-enyl]-1,3-dioxan-5-yl]acetaldehyde (PubChem CID 11044176) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[2,2-dimethyl-5-[(E)-2-methylideneoct-3-enyl]-1,3-dioxan-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2,2-dimethyl-5-[(E)-2-methylideneoct-3-enyl]-1,3-dioxan-5-yl]acetaldehyde
PubChem CID11044176
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name2-[2,2-dimethyl-5-[(E)-2-methylideneoct-3-enyl]-1,3-dioxan-5-yl]acetaldehyde
SMILESC=C(/C=C/CCCC)CC1(CC=O)COC(C)(C)OC1
InChIInChI=1S/C17H28O3/c1-5-6-7-8-9-15(2)12-17(10-11-18)13-19-16(3,4)20-14-17/h8-9,11H,2,5-7,10,12-14H2,1,3-4H3/b9-8+
InChIKeyFYDMMVPRSBCDMP-CMDGGOBGSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.04
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-5-[(E)-2-methylideneoct-3-enyl]-1,3-dioxan-5-yl]acetaldehyde?
The IUPAC name of 2-[2,2-dimethyl-5-[(E)-2-methylideneoct-3-enyl]-1,3-dioxan-5-yl]acetaldehyde (CID 11044176) is 2-[2,2-dimethyl-5-[(E)-2-methylideneoct-3-enyl]-1,3-dioxan-5-yl]acetaldehyde.
What is the SMILES notation for 2-[2,2-dimethyl-5-[(E)-2-methylideneoct-3-enyl]-1,3-dioxan-5-yl]acetaldehyde?
The canonical SMILES for 2-[2,2-dimethyl-5-[(E)-2-methylideneoct-3-enyl]-1,3-dioxan-5-yl]acetaldehyde is C=C(/C=C/CCCC)CC1(CC=O)COC(C)(C)OC1.
What is the InChIKey of 2-[2,2-dimethyl-5-[(E)-2-methylideneoct-3-enyl]-1,3-dioxan-5-yl]acetaldehyde?
The InChIKey is FYDMMVPRSBCDMP-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H28O3/c1-5-6-7-8-9-15(2)12-17(10-11-18)13-19-16(3,4)20-14-17/h8-9,11H,2,5-7,10,12-14H2,1,3-4H3/b9-8+.
What are the key properties of 2-[2,2-dimethyl-5-[(E)-2-methylideneoct-3-enyl]-1,3-dioxan-5-yl]acetaldehyde?
2-[2,2-dimethyl-5-[(E)-2-methylideneoct-3-enyl]-1,3-dioxan-5-yl]acetaldehyde has a molecular weight of 280.41 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-5-[(E)-2-methylideneoct-3-enyl]-1,3-dioxan-5-yl]acetaldehyde is sourced from PubChem (CID 11044176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).