1-[(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoxy]-3-methylbutan-2-one

C25H38O2 — CID 140679121

IUPAC1-[(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoxy]-3-methylbutan-2-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\COCC(=O)C(C)C
InChIInChI=1S/C25H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23-25(26)24(2)3/h5-6,8-9,11-12,14-15,17-18,20-21,24H,4,7,10,13,16,19,22-23H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyOFUKZWCVKIQDMC-YNUSHXQLSA-N
MW370.58 g/mol
LogP6.93
Rot. Bonds16

About 1-[(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoxy]-3-methylbutan-2-one

1-[(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoxy]-3-methylbutan-2-one (PubChem CID 140679121) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is 1-[(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoxy]-3-methylbutan-2-one
PubChem CID140679121
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name1-[(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoxy]-3-methylbutan-2-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\COCC(=O)C(C)C
InChIInChI=1S/C25H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23-25(26)24(2)3/h5-6,8-9,11-12,14-15,17-18,20-21,24H,4,7,10,13,16,19,22-23H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyOFUKZWCVKIQDMC-YNUSHXQLSA-N
XLogP6.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.93
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 1-[(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoxy]-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-hex-2-enoxy]butan-2-one
CID 15256146
CID 59117766
CID 59117766
1-(7-Methoxy-2,4,7,9-tetramethyldec-5-en-4-yl)oxypropan-2-one
CID 89060192
3-Pent-3-en-2-yloxybutan-2-one
CID 90741948
3-Methyl-4-pent-2-enoxybutan-2-one
CID 90884269
1-(5-Methylhex-2-enoxy)propan-2-one
CID 91505275
1-(2,7-Dimethylcyclohepta-1,3,6-trien-1-yl)oxy-3-methylbutan-2-one
CID 142994915
1-[2-[2-[(E)-4,4-dimethylpent-2-enoxy]ethoxy]ethoxy]-3,3-dimethylbutan-2-one
CID 153436952
4-Methoxy-8-methylnon-5-en-3-one
CID 173120608
1-But-2-enoxy-3-methylbutan-2-one
CID 79396417

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoxy]-3-methylbutan-2-one?
The IUPAC name of 1-[(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoxy]-3-methylbutan-2-one (CID 140679121) is 1-[(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoxy]-3-methylbutan-2-one.
What is the SMILES notation for 1-[(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoxy]-3-methylbutan-2-one?
The canonical SMILES for 1-[(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoxy]-3-methylbutan-2-one is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\COCC(=O)C(C)C.
What is the InChIKey of 1-[(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoxy]-3-methylbutan-2-one?
The InChIKey is OFUKZWCVKIQDMC-YNUSHXQLSA-N. The full InChI is InChI=1S/C25H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23-25(26)24(2)3/h5-6,8-9,11-12,14-15,17-18,20-21,24H,4,7,10,13,16,19,22-23H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-.
What are the key properties of 1-[(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoxy]-3-methylbutan-2-one?
1-[(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoxy]-3-methylbutan-2-one has a molecular weight of 370.58 g/mol, XLogP of 6.93, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoxy]-3-methylbutan-2-one is sourced from PubChem (CID 140679121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).