(2R)-2-[(5Z,8Z,11Z)-heptadeca-5,8,11-trienyl]-2,3-dihydropyran-6-one

C22H34O2 — CID 162847054

IUPAC(2R)-2-[(5Z,8Z,11Z)-heptadeca-5,8,11-trienyl]-2,3-dihydropyran-6-one
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCC[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(23)24-21/h6-7,9-10,12-13,17,20-21H,2-5,8,11,14-16,18-19H2,1H3/b7-6-,10-9-,13-12-/t21-/m1/s1
InChIKeyNSHWWXNBJYFANB-IXEPPJHTSA-N
MW330.51 g/mol
LogP6.45
Rot. Bonds13

About (2R)-2-[(5Z,8Z,11Z)-heptadeca-5,8,11-trienyl]-2,3-dihydropyran-6-one

(2R)-2-[(5Z,8Z,11Z)-heptadeca-5,8,11-trienyl]-2,3-dihydropyran-6-one (PubChem CID 162847054) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is (2R)-2-[(5Z,8Z,11Z)-heptadeca-5,8,11-trienyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(5Z,8Z,11Z)-heptadeca-5,8,11-trienyl]-2,3-dihydropyran-6-one
PubChem CID162847054
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name(2R)-2-[(5Z,8Z,11Z)-heptadeca-5,8,11-trienyl]-2,3-dihydropyran-6-one
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCC[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(23)24-21/h6-7,9-10,12-13,17,20-21H,2-5,8,11,14-16,18-19H2,1H3/b7-6-,10-9-,13-12-/t21-/m1/s1
InChIKeyNSHWWXNBJYFANB-IXEPPJHTSA-N
XLogP6.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.45
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 (2R)-2-[(5Z,8Z,11Z)-heptadeca-5,8,11-trienyl]-2,3-dihydropyran-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5Z,8Z,11Z)-heptadeca-5,8,11-trienyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(5Z,8Z,11Z)-heptadeca-5,8,11-trienyl]-2,3-dihydropyran-6-one (CID 162847054) is (2R)-2-[(5Z,8Z,11Z)-heptadeca-5,8,11-trienyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(5Z,8Z,11Z)-heptadeca-5,8,11-trienyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(5Z,8Z,11Z)-heptadeca-5,8,11-trienyl]-2,3-dihydropyran-6-one is CCCCC/C=C\C/C=C\C/C=C\CCCC[C@@H]1CC=CC(=O)O1.
What is the InChIKey of (2R)-2-[(5Z,8Z,11Z)-heptadeca-5,8,11-trienyl]-2,3-dihydropyran-6-one?
The InChIKey is NSHWWXNBJYFANB-IXEPPJHTSA-N. The full InChI is InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(23)24-21/h6-7,9-10,12-13,17,20-21H,2-5,8,11,14-16,18-19H2,1H3/b7-6-,10-9-,13-12-/t21-/m1/s1.
What are the key properties of (2R)-2-[(5Z,8Z,11Z)-heptadeca-5,8,11-trienyl]-2,3-dihydropyran-6-one?
(2R)-2-[(5Z,8Z,11Z)-heptadeca-5,8,11-trienyl]-2,3-dihydropyran-6-one has a molecular weight of 330.51 g/mol, XLogP of 6.45, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5Z,8Z,11Z)-heptadeca-5,8,11-trienyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 162847054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).