6,13-dihydroxy-8-methylidenehexadeca-9,11-dien-15-yn-2-one

C17H24O3 — CID 91347208

IUPAC6,13-dihydroxy-8-methylidenehexadeca-9,11-dien-15-yn-2-one
SMILESC#CCC(O)C=CC=CC(=C)CC(O)CCCC(C)=O
InChIInChI=1S/C17H24O3/c1-4-8-16(19)11-6-5-9-14(2)13-17(20)12-7-10-15(3)18/h1,5-6,9,11,16-17,19-20H,2,7-8,10,12-13H2,3H3
InChIKeyAKFMKKCCNYBFOC-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.55
Rot. Bonds10

About 6,13-dihydroxy-8-methylidenehexadeca-9,11-dien-15-yn-2-one

6,13-dihydroxy-8-methylidenehexadeca-9,11-dien-15-yn-2-one (PubChem CID 91347208) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 6,13-dihydroxy-8-methylidenehexadeca-9,11-dien-15-yn-2-one.

Molecular Properties

Compound Name6,13-dihydroxy-8-methylidenehexadeca-9,11-dien-15-yn-2-one
PubChem CID91347208
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name6,13-dihydroxy-8-methylidenehexadeca-9,11-dien-15-yn-2-one
SMILESC#CCC(O)C=CC=CC(=C)CC(O)CCCC(C)=O
InChIInChI=1S/C17H24O3/c1-4-8-16(19)11-6-5-9-14(2)13-17(20)12-7-10-15(3)18/h1,5-6,9,11,16-17,19-20H,2,7-8,10,12-13H2,3H3
InChIKeyAKFMKKCCNYBFOC-UHFFFAOYSA-N
XLogP2.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium
CID 59003870
6-hydroxy-8-(trimethylsilylmethyl)non-8-en-2-one
CID 74936160
(6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one
CID 88909320
ethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
CID 163571161
3-methylidenehex-5-yn-2-one
CID 10486810
amino (6E,8E,10R)-10-hydroxytrideca-6,8-dien-12-ynoate
CID 89037705
(6S,7R)-6,7-dihydroxynon-8-en-2-one
CID 59003863
ethyl (5R)-5-hydroxyoct-7-ynoate
CID 101251677
8-prop-2-ynylundecane-2,6,9-trione
CID 158380827
18,18-dihydroxyoctadecan-2-one
CID 123837048
11-hydroxytridecan-2-one
CID 11687152
sodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
CID 161439169

Frequently Asked Questions

What is the IUPAC name of 6,13-dihydroxy-8-methylidenehexadeca-9,11-dien-15-yn-2-one?
The IUPAC name of 6,13-dihydroxy-8-methylidenehexadeca-9,11-dien-15-yn-2-one (CID 91347208) is 6,13-dihydroxy-8-methylidenehexadeca-9,11-dien-15-yn-2-one.
What is the SMILES notation for 6,13-dihydroxy-8-methylidenehexadeca-9,11-dien-15-yn-2-one?
The canonical SMILES for 6,13-dihydroxy-8-methylidenehexadeca-9,11-dien-15-yn-2-one is C#CCC(O)C=CC=CC(=C)CC(O)CCCC(C)=O.
What is the InChIKey of 6,13-dihydroxy-8-methylidenehexadeca-9,11-dien-15-yn-2-one?
The InChIKey is AKFMKKCCNYBFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-4-8-16(19)11-6-5-9-14(2)13-17(20)12-7-10-15(3)18/h1,5-6,9,11,16-17,19-20H,2,7-8,10,12-13H2,3H3.
What are the key properties of 6,13-dihydroxy-8-methylidenehexadeca-9,11-dien-15-yn-2-one?
6,13-dihydroxy-8-methylidenehexadeca-9,11-dien-15-yn-2-one has a molecular weight of 276.38 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-dihydroxy-8-methylidenehexadeca-9,11-dien-15-yn-2-one is sourced from PubChem (CID 91347208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).