5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane

C48H88O2 — CID 130235971

IUPAC5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCCCC(C)CC)CO1
InChIInChI=1S/C48H88O2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42-48(49-44-47(45-50-48)41-37-36-40-46(4)7-3)43-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h14-17,20-23,46-47H,5-13,18-19,24-45H2,1-4H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyKNQOGNQIUVYBEX-ZPPAUJSGSA-N
MW697.23 g/mol
LogP16.36
Rot. Bonds36

About 5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane

5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane (PubChem CID 130235971) has the molecular formula C48H88O2 and a molecular weight of 697.23 g/mol. Its IUPAC name is 5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane.

Molecular Properties

Compound Name5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane
PubChem CID130235971
Molecular FormulaC48H88O2
Molecular Weight697.23 g/mol
Exact Mass696.68
IUPAC Name5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCCCC(C)CC)CO1
InChIInChI=1S/C48H88O2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42-48(49-44-47(45-50-48)41-37-36-40-46(4)7-3)43-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h14-17,20-23,46-47H,5-13,18-19,24-45H2,1-4H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyKNQOGNQIUVYBEX-ZPPAUJSGSA-N
XLogP16.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.23
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane with MolForge

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Launch Full Analysis

Related Compounds

4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine
CID 76830280
N,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine
CID 139380831
2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylethanamine
CID 155439873
1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine
CID 45376980
2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
CID 134393906
N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine
CID 134268658
2-[2-[(6Z,9Z)-octadeca-6,9-dienyl]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]-1,3-dioxolan-4-yl]ethanol
CID 70807768
2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol
CID 68524458
2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine
CID 168848863
4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane
CID 91555215
4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane
CID 76749811
2-heptadec-8-enyl-2-heptyl-1,3-dioxolane
CID 72578433

Frequently Asked Questions

What is the IUPAC name of 5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane?
The IUPAC name of 5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane (CID 130235971) is 5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane.
What is the SMILES notation for 5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane?
The canonical SMILES for 5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCCCC(C)CC)CO1.
What is the InChIKey of 5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane?
The InChIKey is KNQOGNQIUVYBEX-ZPPAUJSGSA-N. The full InChI is InChI=1S/C48H88O2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42-48(49-44-47(45-50-48)41-37-36-40-46(4)7-3)43-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h14-17,20-23,46-47H,5-13,18-19,24-45H2,1-4H3/b16-14-,17-15-,22-20-,23-21-.
What are the key properties of 5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane?
5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane has a molecular weight of 697.23 g/mol, XLogP of 16.36, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylheptyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxane is sourced from PubChem (CID 130235971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).