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

C15H13ClO2 — CID 162957753

IUPAC[(2S,3E,11E)-2-chlorotrideca-3,11-dien-5,7,9-triynyl] acetate
SMILESC/C=C/C#CC#CC#C/C=C/[C@H](Cl)COC(C)=O
InChIInChI=1S/C15H13ClO2/c1-3-4-5-6-7-8-9-10-11-12-15(16)13-18-14(2)17/h3-4,11-12,15H,13H2,1-2H3/b4-3+,12-11+/t15-/m0/s1
InChIKeyHMOUISDJRBMADQ-QOWGNGAJSA-N
MW260.72 g/mol
LogP2.30
Rot. Bonds3

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

[(2S,3E,11E)-2-chlorotrideca-3,11-dien-5,7,9-triynyl] acetate (PubChem CID 162957753) has the molecular formula C15H13ClO2 and a molecular weight of 260.72 g/mol. Its IUPAC name is [(2S,3E,11E)-2-chlorotrideca-3,11-dien-5,7,9-triynyl] acetate.

Molecular Properties

Compound Name[(2S,3E,11E)-2-chlorotrideca-3,11-dien-5,7,9-triynyl] acetate
PubChem CID162957753
Molecular FormulaC15H13ClO2
Molecular Weight260.72 g/mol
Exact Mass260.06
IUPAC Name[(2S,3E,11E)-2-chlorotrideca-3,11-dien-5,7,9-triynyl] acetate
SMILESC/C=C/C#CC#CC#C/C=C/[C@H](Cl)COC(C)=O
InChIInChI=1S/C15H13ClO2/c1-3-4-5-6-7-8-9-10-11-12-15(16)13-18-14(2)17/h3-4,11-12,15H,13H2,1-2H3/b4-3+,12-11+/t15-/m0/s1
InChIKeyHMOUISDJRBMADQ-QOWGNGAJSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E,2S)-2-chlorotridec-3-en-5,7,9,11-tetraynyl] acetate
CID 162890048
2-Chlorotrideca-3,11-dien-5,7,9-triynyl acetate
CID 162957752
(Z)-3-Hexen-1-ol, chloroacetate
CID 5352559
trans-2,5-Dichloroacetoxy-2,5-dimethyl-3-hexene
CID 129721336
ethyl (E)-6-chlorohex-4-en-2-ynoate
CID 135029520
2-Chlorotridec-3-en-5,7,9,11-tetraynyl acetate
CID 162890046
(E)-3-Hexen-1-ol, chloroacetate
CID 5352553
(E)-3-Hexen-1-ol, dichloroacetate
CID 5352554
(Z)-3-Hexen-1-ol, dichloroacetate
CID 5352560
Propanoic acid, 3-chloro, (E)-3-hexenyl ester
CID 5463677
Propanoic acid, 2-chloro, (E)-3-hexenyl ester
CID 5463678
Propanoic acid, 2-chloro, (Z)-3-hexenyl ester
CID 5463679

Frequently Asked Questions

What is the IUPAC name of [(2S,3E,11E)-2-chlorotrideca-3,11-dien-5,7,9-triynyl] acetate?
The IUPAC name of [(2S,3E,11E)-2-chlorotrideca-3,11-dien-5,7,9-triynyl] acetate (CID 162957753) is [(2S,3E,11E)-2-chlorotrideca-3,11-dien-5,7,9-triynyl] acetate.
What is the SMILES notation for [(2S,3E,11E)-2-chlorotrideca-3,11-dien-5,7,9-triynyl] acetate?
The canonical SMILES for [(2S,3E,11E)-2-chlorotrideca-3,11-dien-5,7,9-triynyl] acetate is C/C=C/C#CC#CC#C/C=C/[C@H](Cl)COC(C)=O.
What is the InChIKey of [(2S,3E,11E)-2-chlorotrideca-3,11-dien-5,7,9-triynyl] acetate?
The InChIKey is HMOUISDJRBMADQ-QOWGNGAJSA-N. The full InChI is InChI=1S/C15H13ClO2/c1-3-4-5-6-7-8-9-10-11-12-15(16)13-18-14(2)17/h3-4,11-12,15H,13H2,1-2H3/b4-3+,12-11+/t15-/m0/s1.
What are the key properties of [(2S,3E,11E)-2-chlorotrideca-3,11-dien-5,7,9-triynyl] acetate?
[(2S,3E,11E)-2-chlorotrideca-3,11-dien-5,7,9-triynyl] acetate has a molecular weight of 260.72 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3E,11E)-2-chlorotrideca-3,11-dien-5,7,9-triynyl] acetate is sourced from PubChem (CID 162957753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).