(3-ethyl-1-phenylpent-1-yn-3-yl) methyl carbonate

C15H18O3 — CID 164887641

IUPAC(3-ethyl-1-phenylpent-1-yn-3-yl) methyl carbonate
SMILESCCC(C#Cc1ccccc1)(CC)OC(=O)OC
InChIInChI=1S/C15H18O3/c1-4-15(5-2,18-14(16)17-3)12-11-13-9-7-6-8-10-13/h6-10H,4-5H2,1-3H3
InChIKeyATXYQFKCAFIGBX-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.38
Rot. Bonds3

About (3-ethyl-1-phenylpent-1-yn-3-yl) methyl carbonate

(3-ethyl-1-phenylpent-1-yn-3-yl) methyl carbonate (PubChem CID 164887641) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3-ethyl-1-phenylpent-1-yn-3-yl) methyl carbonate.

Molecular Properties

Compound Name(3-ethyl-1-phenylpent-1-yn-3-yl) methyl carbonate
PubChem CID164887641
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3-ethyl-1-phenylpent-1-yn-3-yl) methyl carbonate
SMILESCCC(C#Cc1ccccc1)(CC)OC(=O)OC
InChIInChI=1S/C15H18O3/c1-4-15(5-2,18-14(16)17-3)12-11-13-9-7-6-8-10-13/h6-10H,4-5H2,1-3H3
InChIKeyATXYQFKCAFIGBX-UHFFFAOYSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-methyl-1-phenylpent-1-yn-3-ol
CID 13399450
methyl 2-(3-phenylprop-2-ynoylamino)acetate
CID 17144567
2-ethyl-1-(2-fluorophenyl)-2-methyl-4-phenylbut-3-yn-1-one
CID 164681278
(3S)-1,3-diphenylpent-1-yn-3-ol
CID 95185650
3-methyl-1-phenylpent-1-yn-3-amine
CID 127003696
ethyl 2-fluoro-2,4-diphenylbut-3-ynoate
CID 14533826
3,3-dimethoxybut-1-ynylbenzene
CID 14492597
N,N,3-triethyl-1-phenylpent-1-yn-3-amine
CID 11322491
(2S)-2-ethyl-2,4-diphenylbut-3-yn-1-ol
CID 163297469
N-butyl-3-phenylprop-2-ynamide
CID 141247412
1,7-diphenylhepta-1,6-diyne-3,5-dione
CID 118147501
ethyl 2-(3-phenylprop-2-ynylamino)propanoate
CID 62340198

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-phenylpent-1-yn-3-yl) methyl carbonate?
The IUPAC name of (3-ethyl-1-phenylpent-1-yn-3-yl) methyl carbonate (CID 164887641) is (3-ethyl-1-phenylpent-1-yn-3-yl) methyl carbonate.
What is the SMILES notation for (3-ethyl-1-phenylpent-1-yn-3-yl) methyl carbonate?
The canonical SMILES for (3-ethyl-1-phenylpent-1-yn-3-yl) methyl carbonate is CCC(C#Cc1ccccc1)(CC)OC(=O)OC.
What is the InChIKey of (3-ethyl-1-phenylpent-1-yn-3-yl) methyl carbonate?
The InChIKey is ATXYQFKCAFIGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-4-15(5-2,18-14(16)17-3)12-11-13-9-7-6-8-10-13/h6-10H,4-5H2,1-3H3.
What are the key properties of (3-ethyl-1-phenylpent-1-yn-3-yl) methyl carbonate?
(3-ethyl-1-phenylpent-1-yn-3-yl) methyl carbonate has a molecular weight of 246.31 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-phenylpent-1-yn-3-yl) methyl carbonate is sourced from PubChem (CID 164887641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).