methyl [(1S)-1-phenylhept-2-ynyl] carbonate

C15H18O3 — CID 102499656

IUPACmethyl [(1S)-1-phenylhept-2-ynyl] carbonate
SMILESCCCCC#C[C@@H](OC(=O)OC)c1ccccc1
InChIInChI=1S/C15H18O3/c1-3-4-5-9-12-14(18-15(16)17-2)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5H2,1-2H3/t14-/m1/s1
InChIKeyQKFFFRZNHHLUES-CQSZACIVSA-N
MW246.31 g/mol
LogP3.70
Rot. Bonds4

About methyl [(1S)-1-phenylhept-2-ynyl] carbonate

methyl [(1S)-1-phenylhept-2-ynyl] carbonate (PubChem CID 102499656) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl [(1S)-1-phenylhept-2-ynyl] carbonate.

Molecular Properties

Compound Namemethyl [(1S)-1-phenylhept-2-ynyl] carbonate
PubChem CID102499656
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namemethyl [(1S)-1-phenylhept-2-ynyl] carbonate
SMILESCCCCC#C[C@@H](OC(=O)OC)c1ccccc1
InChIInChI=1S/C15H18O3/c1-3-4-5-9-12-14(18-15(16)17-2)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5H2,1-2H3/t14-/m1/s1
InChIKeyQKFFFRZNHHLUES-CQSZACIVSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.70
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 1-phenyloct-2-ynyl carbonate
CID 11054408
N-(1-phenylhept-2-ynyl)benzenesulfonamide
CID 11522715
2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate
CID 102299157
1-(2-ethynylphenyl)hept-2-ynyl acetate
CID 135077235
1-butylsulfanylhept-2-ynylbenzene
CID 101226273
methyl 2-phenylheptanoate
CID 143443478
methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate
CID 53387488
[2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate
CID 68810923
methyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate
CID 100946422
ethyl N-methyl-N-(1-phenylnon-2-ynyl)carbamate
CID 71697749
2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate
CID 102046918
N-hept-2-ynylbenzamide
CID 102291976

Frequently Asked Questions

What is the IUPAC name of methyl [(1S)-1-phenylhept-2-ynyl] carbonate?
The IUPAC name of methyl [(1S)-1-phenylhept-2-ynyl] carbonate (CID 102499656) is methyl [(1S)-1-phenylhept-2-ynyl] carbonate.
What is the SMILES notation for methyl [(1S)-1-phenylhept-2-ynyl] carbonate?
The canonical SMILES for methyl [(1S)-1-phenylhept-2-ynyl] carbonate is CCCCC#C[C@@H](OC(=O)OC)c1ccccc1.
What is the InChIKey of methyl [(1S)-1-phenylhept-2-ynyl] carbonate?
The InChIKey is QKFFFRZNHHLUES-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-4-5-9-12-14(18-15(16)17-2)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl [(1S)-1-phenylhept-2-ynyl] carbonate?
methyl [(1S)-1-phenylhept-2-ynyl] carbonate has a molecular weight of 246.31 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(1S)-1-phenylhept-2-ynyl] carbonate is sourced from PubChem (CID 102499656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).