(2-hex-1-ynoxyphenyl) acetate

C14H16O3 — CID 10609608

IUPAC(2-hex-1-ynoxyphenyl) acetate
SMILESCCCCC#COc1ccccc1OC(C)=O
InChIInChI=1S/C14H16O3/c1-3-4-5-8-11-16-13-9-6-7-10-14(13)17-12(2)15/h6-7,9-10H,3-5H2,1-2H3
InChIKeyOVHQPEWKYAXFLG-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.14
Rot. Bonds4

About (2-hex-1-ynoxyphenyl) acetate

(2-hex-1-ynoxyphenyl) acetate (PubChem CID 10609608) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2-hex-1-ynoxyphenyl) acetate.

Molecular Properties

Compound Name(2-hex-1-ynoxyphenyl) acetate
PubChem CID10609608
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(2-hex-1-ynoxyphenyl) acetate
SMILESCCCCC#COc1ccccc1OC(C)=O
InChIInChI=1S/C14H16O3/c1-3-4-5-8-11-16-13-9-6-7-10-14(13)17-12(2)15/h6-7,9-10H,3-5H2,1-2H3
InChIKeyOVHQPEWKYAXFLG-UHFFFAOYSA-N
XLogP3.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate
CID 68810923
[2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate
CID 13047622
(4-benzoyl-2-hex-1-ynylphenyl) acetate
CID 10687166
(2-acetyloxyphenyl) 2-propylhexanoate
CID 90025375
(2-octa-1,3-dienoxyphenyl) acetate
CID 173258805
[2-(2-butylphenyl)phenyl] acetate
CID 68813742
(3-hydroxy-2-pentylphenyl) acetate
CID 69325371
2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane
CID 174970896
dodecylbenzene;(2-ethylphenyl) acetate
CID 19987880
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one
CID 164666066
(2-pentanoyloxyphenyl) hexanoate
CID 90024108

Frequently Asked Questions

What is the IUPAC name of (2-hex-1-ynoxyphenyl) acetate?
The IUPAC name of (2-hex-1-ynoxyphenyl) acetate (CID 10609608) is (2-hex-1-ynoxyphenyl) acetate.
What is the SMILES notation for (2-hex-1-ynoxyphenyl) acetate?
The canonical SMILES for (2-hex-1-ynoxyphenyl) acetate is CCCCC#COc1ccccc1OC(C)=O.
What is the InChIKey of (2-hex-1-ynoxyphenyl) acetate?
The InChIKey is OVHQPEWKYAXFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-4-5-8-11-16-13-9-6-7-10-14(13)17-12(2)15/h6-7,9-10H,3-5H2,1-2H3.
What are the key properties of (2-hex-1-ynoxyphenyl) acetate?
(2-hex-1-ynoxyphenyl) acetate has a molecular weight of 232.28 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hex-1-ynoxyphenyl) acetate is sourced from PubChem (CID 10609608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).