methyl 1-phenyloct-2-ynyl carbonate

C16H20O3 — CID 11054408

IUPACmethyl 1-phenyloct-2-ynyl carbonate
SMILESCCCCCC#CC(OC(=O)OC)c1ccccc1
InChIInChI=1S/C16H20O3/c1-3-4-5-6-10-13-15(19-16(17)18-2)14-11-8-7-9-12-14/h7-9,11-12,15H,3-6H2,1-2H3
InChIKeyZCSGGDWVNOEBJB-UHFFFAOYSA-N
MW260.33 g/mol
LogP4.09
Rot. Bonds5

About methyl 1-phenyloct-2-ynyl carbonate

methyl 1-phenyloct-2-ynyl carbonate (PubChem CID 11054408) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 1-phenyloct-2-ynyl carbonate.

Molecular Properties

Compound Namemethyl 1-phenyloct-2-ynyl carbonate
PubChem CID11054408
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl 1-phenyloct-2-ynyl carbonate
SMILESCCCCCC#CC(OC(=O)OC)c1ccccc1
InChIInChI=1S/C16H20O3/c1-3-4-5-6-10-13-15(19-16(17)18-2)14-11-8-7-9-12-14/h7-9,11-12,15H,3-6H2,1-2H3
InChIKeyZCSGGDWVNOEBJB-UHFFFAOYSA-N
XLogP4.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl [(1S)-1-phenylhept-2-ynyl] carbonate
CID 102499656
methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate
CID 53387488
ethyl N-methyl-N-(1-phenylnon-2-ynyl)carbamate
CID 71697749
methyl 2-phenylheptanoate
CID 143443478
4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline
CID 122206072
bis(1-phenyloctyl) carbonate
CID 67179048
bis[(4-pentylphenyl)-phenylmethyl] carbonate
CID 67179392
N-diphenylphosphoryl-1-phenylnon-2-yn-1-amine
CID 132581027
(Z)-1-phenyltridec-4-en-2,6-diyn-1-ol
CID 51031562
3-octadec-6-ynoyloxy-2-phenylpropanoic acid
CID 168994956
N-(1-phenylhept-2-ynyl)benzenesulfonamide
CID 11522715
1-methoxyoct-2-ynylsulfanylbenzene
CID 10800593

Frequently Asked Questions

What is the IUPAC name of methyl 1-phenyloct-2-ynyl carbonate?
The IUPAC name of methyl 1-phenyloct-2-ynyl carbonate (CID 11054408) is methyl 1-phenyloct-2-ynyl carbonate.
What is the SMILES notation for methyl 1-phenyloct-2-ynyl carbonate?
The canonical SMILES for methyl 1-phenyloct-2-ynyl carbonate is CCCCCC#CC(OC(=O)OC)c1ccccc1.
What is the InChIKey of methyl 1-phenyloct-2-ynyl carbonate?
The InChIKey is ZCSGGDWVNOEBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-3-4-5-6-10-13-15(19-16(17)18-2)14-11-8-7-9-12-14/h7-9,11-12,15H,3-6H2,1-2H3.
What are the key properties of methyl 1-phenyloct-2-ynyl carbonate?
methyl 1-phenyloct-2-ynyl carbonate has a molecular weight of 260.33 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-phenyloct-2-ynyl carbonate is sourced from PubChem (CID 11054408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).