1-(2-ethynylphenyl)hept-2-ynyl 2,2-dimethylpropanoate

C20H24O2 — CID 102467530

IUPAC1-(2-ethynylphenyl)hept-2-ynyl 2,2-dimethylpropanoate
SMILESC#Cc1ccccc1C(C#CCCCC)OC(=O)C(C)(C)C
InChIInChI=1S/C20H24O2/c1-6-8-9-10-15-18(22-19(21)20(3,4)5)17-14-12-11-13-16(17)7-2/h2,11-14,18H,6,8-9H2,1,3-5H3
InChIKeyBXDVBVYBKLYPOW-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.49
Rot. Bonds4

About 1-(2-ethynylphenyl)hept-2-ynyl 2,2-dimethylpropanoate

1-(2-ethynylphenyl)hept-2-ynyl 2,2-dimethylpropanoate (PubChem CID 102467530) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(2-ethynylphenyl)hept-2-ynyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-(2-ethynylphenyl)hept-2-ynyl 2,2-dimethylpropanoate
PubChem CID102467530
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name1-(2-ethynylphenyl)hept-2-ynyl 2,2-dimethylpropanoate
SMILESC#Cc1ccccc1C(C#CCCCC)OC(=O)C(C)(C)C
InChIInChI=1S/C20H24O2/c1-6-8-9-10-15-18(22-19(21)20(3,4)5)17-14-12-11-13-16(17)7-2/h2,11-14,18H,6,8-9H2,1,3-5H3
InChIKeyBXDVBVYBKLYPOW-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-(2-ethynylphenyl)hept-2-ynyl acetate
CID 135077235
1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate
CID 102467528
methyl [(1S)-1-phenylhept-2-ynyl] carbonate
CID 102499656
methyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate
CID 100946422
methyl 1-phenyloct-2-ynyl carbonate
CID 11054408
dimethyl 2-(2-ethynylphenyl)propanedioate
CID 101493084
tert-butyl-[4-ethenoxy-4-(2-ethynylphenyl)but-2-ynoxy]-dimethylsilane
CID 10336521
[2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate
CID 68810923
[1-(2-benzylphenyl)-3-(2,3-difluorophenyl)prop-2-ynyl] 2,2-dimethylpropanoate
CID 102101578
2-(1-hydroxyhept-2-ynyl)phenol
CID 23727446
diethyl 2-(2-hept-1-ynylphenyl)propanedioate
CID 11566127
methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate
CID 53387488

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynylphenyl)hept-2-ynyl 2,2-dimethylpropanoate?
The IUPAC name of 1-(2-ethynylphenyl)hept-2-ynyl 2,2-dimethylpropanoate (CID 102467530) is 1-(2-ethynylphenyl)hept-2-ynyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-(2-ethynylphenyl)hept-2-ynyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-(2-ethynylphenyl)hept-2-ynyl 2,2-dimethylpropanoate is C#Cc1ccccc1C(C#CCCCC)OC(=O)C(C)(C)C.
What is the InChIKey of 1-(2-ethynylphenyl)hept-2-ynyl 2,2-dimethylpropanoate?
The InChIKey is BXDVBVYBKLYPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-6-8-9-10-15-18(22-19(21)20(3,4)5)17-14-12-11-13-16(17)7-2/h2,11-14,18H,6,8-9H2,1,3-5H3.
What are the key properties of 1-(2-ethynylphenyl)hept-2-ynyl 2,2-dimethylpropanoate?
1-(2-ethynylphenyl)hept-2-ynyl 2,2-dimethylpropanoate has a molecular weight of 296.41 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynylphenyl)hept-2-ynyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102467530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).