3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one

C21H28O3 — CID 85382743

IUPAC3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one
SMILESC=CCCC=CC#CC#CCCCCCCC1C(=O)OC(C)C1O
InChIInChI=1S/C21H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h3,6-7,18-20,22H,1,4-5,12-17H2,2H3
InChIKeyBWHZURYINQNHCL-UHFFFAOYSA-N
MW328.45 g/mol
LogP3.78
Rot. Bonds9

About 3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one

3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one (PubChem CID 85382743) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one
PubChem CID85382743
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one
SMILESC=CCCC=CC#CC#CCCCCCCC1C(=O)OC(C)C1O
InChIInChI=1S/C21H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h3,6-7,18-20,22H,1,4-5,12-17H2,2H3
InChIKeyBWHZURYINQNHCL-UHFFFAOYSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one
CID 6712595
3-dodec-7-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162846785
(3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one
CID 11077856
(3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one
CID 102003035
(E)-octadec-7-en-9,11-diyne
CID 101092836
(3R,5S)-3-methyl-5-pentadec-5-en-7,9-diynylpyrrolidin-2-one
CID 162932063
(3R,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11745340
(3S,5S)-3-[(E)-icos-15-en-11,13-diynyl]-5-(phenylmethoxymethyl)oxolan-2-one
CID 71546611
2-amino-N-[(2R,3S,6S,7R,8R)-8-hex-5-ynyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]benzamide
CID 86280037
(3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one
CID 86656473
methyl octadec-5-en-7,9-diynoate
CID 72729837
N'-heptadeca-12,16-dien-10-ynyl-N,N,N'-trimethylethane-1,2-diamine
CID 163107415

Frequently Asked Questions

What is the IUPAC name of 3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of 3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one (CID 85382743) is 3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for 3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for 3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one is C=CCCC=CC#CC#CCCCCCCC1C(=O)OC(C)C1O.
What is the InChIKey of 3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is BWHZURYINQNHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h3,6-7,18-20,22H,1,4-5,12-17H2,2H3.
What are the key properties of 3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one?
3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 328.45 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 85382743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).