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

C15H14O3 — CID 162891597

IUPAC[(2S,3E,5Z)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate
SMILESCC#CC#CC#C/C=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/h9-12,15,17H,13H2,1-2H3/b10-9-,12-11+/t15-/m0/s1
InChIKeyWPXNKSSBPIWBOL-USKNYQQNSA-N
MW242.27 g/mol
LogP1.05
Rot. Bonds4

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

[(2S,3E,5Z)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate (PubChem CID 162891597) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(2S,3E,5Z)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate.

Molecular Properties

Compound Name[(2S,3E,5Z)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate
PubChem CID162891597
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name[(2S,3E,5Z)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate
SMILESCC#CC#CC#C/C=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/h9-12,15,17H,13H2,1-2H3/b10-9-,12-11+/t15-/m0/s1
InChIKeyWPXNKSSBPIWBOL-USKNYQQNSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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': 'polyene', 'substructure': 'N/A'}, {'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
[(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
[(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate
CID 162944620
[(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate
CID 162969298
2-Hydroxybut-3-enyl but-2-ynoate
CID 130129122
[(2E,4E)-6,7-dihydroxyhepta-2,4-dienyl] acetate
CID 162397170
2-Hydroxytrideca-3,5-dien-7,9,11-triynyl acetate
CID 162891595
1-Hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl acetate
CID 162920920
2-Hydroxytridec-3-en-5,7,9,11-tetraynyl acetate
CID 162938355
2-Hydroxytrideca-3,11-dien-5,7,9-triynyl acetate
CID 162944618
1-Hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl acetate
CID 162969297

Frequently Asked Questions

What is the IUPAC name of [(2S,3E,5Z)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate?
The IUPAC name of [(2S,3E,5Z)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate (CID 162891597) is [(2S,3E,5Z)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate.
What is the SMILES notation for [(2S,3E,5Z)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate?
The canonical SMILES for [(2S,3E,5Z)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate is CC#CC#CC#C/C=C\C=C\[C@H](O)COC(C)=O.
What is the InChIKey of [(2S,3E,5Z)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate?
The InChIKey is WPXNKSSBPIWBOL-USKNYQQNSA-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/h9-12,15,17H,13H2,1-2H3/b10-9-,12-11+/t15-/m0/s1.
What are the key properties of [(2S,3E,5Z)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate?
[(2S,3E,5Z)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate has a molecular weight of 242.27 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3E,5Z)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate is sourced from PubChem (CID 162891597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).