(2-pentoxyphenyl) formate

C12H16O3 — CID 173195289

IUPAC(2-pentoxyphenyl) formate
SMILESCCCCCOc1ccccc1OC=O
InChIInChI=1S/C12H16O3/c1-2-3-6-9-14-11-7-4-5-8-12(11)15-10-13/h4-5,7-8,10H,2-3,6,9H2,1H3
InChIKeySPHRDEXOSWBRDU-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.79
Rot. Bonds7

About (2-pentoxyphenyl) formate

(2-pentoxyphenyl) formate (PubChem CID 173195289) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2-pentoxyphenyl) formate.

Molecular Properties

Compound Name(2-pentoxyphenyl) formate
PubChem CID173195289
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(2-pentoxyphenyl) formate
SMILESCCCCCOc1ccccc1OC=O
InChIInChI=1S/C12H16O3/c1-2-3-6-9-14-11-7-4-5-8-12(11)15-10-13/h4-5,7-8,10H,2-3,6,9H2,1H3
InChIKeySPHRDEXOSWBRDU-UHFFFAOYSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-heptylphenyl) formate
CID 141284661
ethane;1-methyl-2-pentoxybenzene
CID 143283195
1-methyl-2-pentadecoxybenzene
CID 154641785
1-ethyl-2-heptoxybenzene
CID 22723794
2-hexoxy-6-hydroxybenzaldehyde
CID 153494115
2-octadecoxycyclohepta-2,4,6-trien-1-one
CID 102106864
(4-decoxyphenyl) formate
CID 54244817
1-butyl-2-nonoxybenzene
CID 118255282
2-chloro-6-heptoxybenzaldehyde
CID 45282902
2-heptoxynaphthalene-1-carbaldehyde
CID 43505602
2-octoxyaniline
CID 14747235
2-tridecoxyphenol
CID 67178320

Frequently Asked Questions

What is the IUPAC name of (2-pentoxyphenyl) formate?
The IUPAC name of (2-pentoxyphenyl) formate (CID 173195289) is (2-pentoxyphenyl) formate.
What is the SMILES notation for (2-pentoxyphenyl) formate?
The canonical SMILES for (2-pentoxyphenyl) formate is CCCCCOc1ccccc1OC=O.
What is the InChIKey of (2-pentoxyphenyl) formate?
The InChIKey is SPHRDEXOSWBRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-6-9-14-11-7-4-5-8-12(11)15-10-13/h4-5,7-8,10H,2-3,6,9H2,1H3.
What are the key properties of (2-pentoxyphenyl) formate?
(2-pentoxyphenyl) formate has a molecular weight of 208.26 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentoxyphenyl) formate is sourced from PubChem (CID 173195289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).