1-iodotridec-1-en-2-yl acetate

C15H27IO2 — CID 173001585

IUPAC1-iodotridec-1-en-2-yl acetate
SMILESCCCCCCCCCCCC(=CI)OC(C)=O
InChIInChI=1S/C15H27IO2/c1-3-4-5-6-7-8-9-10-11-12-15(13-16)18-14(2)17/h13H,3-12H2,1-2H3
InChIKeySHNFKLGKKIPETB-UHFFFAOYSA-N
MW366.28 g/mol
LogP5.75
Rot. Bonds11

About 1-iodotridec-1-en-2-yl acetate

1-iodotridec-1-en-2-yl acetate (PubChem CID 173001585) has the molecular formula C15H27IO2 and a molecular weight of 366.28 g/mol. Its IUPAC name is 1-iodotridec-1-en-2-yl acetate.

Molecular Properties

Compound Name1-iodotridec-1-en-2-yl acetate
PubChem CID173001585
Molecular FormulaC15H27IO2
Molecular Weight366.28 g/mol
Exact Mass366.11
IUPAC Name1-iodotridec-1-en-2-yl acetate
SMILESCCCCCCCCCCCC(=CI)OC(C)=O
InChIInChI=1S/C15H27IO2/c1-3-4-5-6-7-8-9-10-11-12-15(13-16)18-14(2)17/h13H,3-12H2,1-2H3
InChIKeySHNFKLGKKIPETB-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.28
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(E,3S)-3-methylundec-4-en-5-yl] acetate
CID 101430197
(E)-1,2-diiododec-1-ene
CID 11361339
acetyl dodecanoate;azane
CID 174531393
dipotassium;acetyl octadecanoate;hydride
CID 174377662
(E)-1,2-diiodohept-1-ene
CID 15312157
sodium;acetyl octanoate;cobalt;hydride
CID 174292734
acetyl 2-oxoundecanoate;zinc
CID 175267632
acetyl (Z)-octadec-9-enoate
CID 11174744
acetic acid;acetyl (Z)-octadec-9-enoate
CID 175114309
pentadecanoyl hexadecanoate
CID 87499774
henicosanoyl docosanoate
CID 175302110
ditetradecanoyl hexanedioate
CID 175560209

Frequently Asked Questions

What is the IUPAC name of 1-iodotridec-1-en-2-yl acetate?
The IUPAC name of 1-iodotridec-1-en-2-yl acetate (CID 173001585) is 1-iodotridec-1-en-2-yl acetate.
What is the SMILES notation for 1-iodotridec-1-en-2-yl acetate?
The canonical SMILES for 1-iodotridec-1-en-2-yl acetate is CCCCCCCCCCCC(=CI)OC(C)=O.
What is the InChIKey of 1-iodotridec-1-en-2-yl acetate?
The InChIKey is SHNFKLGKKIPETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27IO2/c1-3-4-5-6-7-8-9-10-11-12-15(13-16)18-14(2)17/h13H,3-12H2,1-2H3.
What are the key properties of 1-iodotridec-1-en-2-yl acetate?
1-iodotridec-1-en-2-yl acetate has a molecular weight of 366.28 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodotridec-1-en-2-yl acetate is sourced from PubChem (CID 173001585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).