[(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate

C15H14O3 — CID 162944620

IUPAC[(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate
SMILESC/C=C/C#CC#CC#C/C=C/[C@H](O)COC(C)=O
InChIInChI=1S/C15H14O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)13-18-14(2)16/h3-4,11-12,15,17H,13H2,1-2H3/b4-3+,12-11+/t15-/m0/s1
InChIKeyJTPTVBWVUKUBPT-QOWGNGAJSA-N
MW242.27 g/mol
LogP1.05
Rot. Bonds3

About [(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate

[(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate (PubChem CID 162944620) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate.

Molecular Properties

Compound Name[(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate
PubChem CID162944620
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name[(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate
SMILESC/C=C/C#CC#CC#C/C=C/[C@H](O)COC(C)=O
InChIInChI=1S/C15H14O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)13-18-14(2)16/h3-4,11-12,15,17H,13H2,1-2H3/b4-3+,12-11+/t15-/m0/s1
InChIKeyJTPTVBWVUKUBPT-QOWGNGAJSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3E,5E)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate
CID 162891596
[(2S,3E,5Z)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate
CID 162891597
[(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] acetate
CID 162920921
[(E,2S)-2-hydroxytridec-3-en-5,7,9,11-tetraynyl] acetate
CID 162938356
[(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate
CID 162969298
ethyl (E,2R)-2-hydroxypent-3-enoate
CID 88882465
Dimethyl-2,5-dihydroxy-3-hexenedioate
CID 132088295
ethyl (Z)-2-hydroxypent-3-enoate
CID 5354567
methyl (E,4R)-4-hydroxyhept-5-en-2-ynoate
CID 102087739
2-Hydroxybut-3-enyl but-2-ynoate
CID 130129122
methyl (E,4S)-4-hydroxyhept-5-en-2-ynoate
CID 131236814
ethyl (E,2R)-2-hydroxyhept-3-enoate
CID 134897229

Frequently Asked Questions

What is the IUPAC name of [(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate?
The IUPAC name of [(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate (CID 162944620) is [(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate.
What is the SMILES notation for [(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate?
The canonical SMILES for [(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate is C/C=C/C#CC#CC#C/C=C/[C@H](O)COC(C)=O.
What is the InChIKey of [(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate?
The InChIKey is JTPTVBWVUKUBPT-QOWGNGAJSA-N. The full InChI is InChI=1S/C15H14O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)13-18-14(2)16/h3-4,11-12,15,17H,13H2,1-2H3/b4-3+,12-11+/t15-/m0/s1.
What are the key properties of [(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate?
[(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate has a molecular weight of 242.27 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate is sourced from PubChem (CID 162944620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).