2-pentoxybenzoic acid;pentyl 2-phenylacetate

C25H34O5 — CID 161192270

IUPAC2-pentoxybenzoic acid;pentyl 2-phenylacetate
SMILESCCCCCOC(=O)Cc1ccccc1.CCCCCOc1ccccc1C(=O)O
InChIInChI=1S/C13H18O2.C12H16O3/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12;1-2-3-6-9-15-11-8-5-4-7-10(11)12(13)14/h4-6,8-9H,2-3,7,10-11H2,1H3;4-5,7-8H,2-3,6,9H2,1H3,(H,13,14)
InChIKeyUTWMYVQWITUKNZ-UHFFFAOYSA-N
MW414.54 g/mol
LogP5.92
Rot. Bonds12

About 2-pentoxybenzoic acid;pentyl 2-phenylacetate

2-pentoxybenzoic acid;pentyl 2-phenylacetate (PubChem CID 161192270) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is 2-pentoxybenzoic acid;pentyl 2-phenylacetate.

Molecular Properties

Compound Name2-pentoxybenzoic acid;pentyl 2-phenylacetate
PubChem CID161192270
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name2-pentoxybenzoic acid;pentyl 2-phenylacetate
SMILESCCCCCOC(=O)Cc1ccccc1.CCCCCOc1ccccc1C(=O)O
InChIInChI=1S/C13H18O2.C12H16O3/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12;1-2-3-6-9-15-11-8-5-4-7-10(11)12(13)14/h4-6,8-9H,2-3,7,10-11H2,1H3;4-5,7-8H,2-3,6,9H2,1H3,(H,13,14)
InChIKeyUTWMYVQWITUKNZ-UHFFFAOYSA-N
XLogP5.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
octyl 2-phenylacetate;oxophosphanium
CID 160645862
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-(3-pentoxypropoxy)benzoic acid
CID 63074508
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-(2-pentoxybenzoyl)oxybenzoic acid
CID 54855144
2-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
2-pentoxy-N'-(2-phenylacetyl)benzohydrazide
CID 4946811
decyl 2-(4-phenylphenyl)acetate
CID 121280824

Frequently Asked Questions

What is the IUPAC name of 2-pentoxybenzoic acid;pentyl 2-phenylacetate?
The IUPAC name of 2-pentoxybenzoic acid;pentyl 2-phenylacetate (CID 161192270) is 2-pentoxybenzoic acid;pentyl 2-phenylacetate.
What is the SMILES notation for 2-pentoxybenzoic acid;pentyl 2-phenylacetate?
The canonical SMILES for 2-pentoxybenzoic acid;pentyl 2-phenylacetate is CCCCCOC(=O)Cc1ccccc1.CCCCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-pentoxybenzoic acid;pentyl 2-phenylacetate?
The InChIKey is UTWMYVQWITUKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C12H16O3/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12;1-2-3-6-9-15-11-8-5-4-7-10(11)12(13)14/h4-6,8-9H,2-3,7,10-11H2,1H3;4-5,7-8H,2-3,6,9H2,1H3,(H,13,14).
What are the key properties of 2-pentoxybenzoic acid;pentyl 2-phenylacetate?
2-pentoxybenzoic acid;pentyl 2-phenylacetate has a molecular weight of 414.54 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentoxybenzoic acid;pentyl 2-phenylacetate is sourced from PubChem (CID 161192270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).