5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2,2-dimethylheptan-4-one

C29H48O2 — CID 160794890

IUPAC5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2,2-dimethylheptan-4-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)CC(C)(C)C
InChIInChI=1S/C29H48O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31-28(7-2)27(30)26-29(3,4)5/h8-9,11-12,14-15,17-18,20-21,28H,6-7,10,13,16,19,22-26H2,1-5H3/b9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeySCHSXEUBBQOTBX-QXPWYRSVSA-N
MW428.70 g/mol
LogP8.71
Rot. Bonds18

About 5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2,2-dimethylheptan-4-one

5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2,2-dimethylheptan-4-one (PubChem CID 160794890) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is 5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2,2-dimethylheptan-4-one.

Molecular Properties

Compound Name5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2,2-dimethylheptan-4-one
PubChem CID160794890
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2,2-dimethylheptan-4-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)CC(C)(C)C
InChIInChI=1S/C29H48O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31-28(7-2)27(30)26-29(3,4)5/h8-9,11-12,14-15,17-18,20-21,28H,6-7,10,13,16,19,22-26H2,1-5H3/b9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeySCHSXEUBBQOTBX-QXPWYRSVSA-N
XLogP8.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 58.71
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2,2-dimethylheptan-4-one?
The IUPAC name of 5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2,2-dimethylheptan-4-one (CID 160794890) is 5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2,2-dimethylheptan-4-one.
What is the SMILES notation for 5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2,2-dimethylheptan-4-one?
The canonical SMILES for 5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2,2-dimethylheptan-4-one is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)CC(C)(C)C.
What is the InChIKey of 5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2,2-dimethylheptan-4-one?
The InChIKey is SCHSXEUBBQOTBX-QXPWYRSVSA-N. The full InChI is InChI=1S/C29H48O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31-28(7-2)27(30)26-29(3,4)5/h8-9,11-12,14-15,17-18,20-21,28H,6-7,10,13,16,19,22-26H2,1-5H3/b9-8-,12-11-,15-14-,18-17-,21-20-.
What are the key properties of 5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2,2-dimethylheptan-4-one?
5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2,2-dimethylheptan-4-one has a molecular weight of 428.70 g/mol, XLogP of 8.71, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2,2-dimethylheptan-4-one is sourced from PubChem (CID 160794890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).