butoxybenzene;methyl formate

C12H18O3 — CID 174933114

IUPACbutoxybenzene;methyl formate
SMILESCCCCOc1ccccc1.COC=O
InChIInChI=1S/C10H14O.C2H4O2/c1-2-3-9-11-10-7-5-4-6-8-10;1-4-2-3/h4-8H,2-3,9H2,1H3;2H,1H3
InChIKeyHDUJPMMMTFTJGJ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.65
Rot. Bonds5

About butoxybenzene;methyl formate

butoxybenzene;methyl formate (PubChem CID 174933114) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is butoxybenzene;methyl formate.

Molecular Properties

Compound Namebutoxybenzene;methyl formate
PubChem CID174933114
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namebutoxybenzene;methyl formate
SMILESCCCCOc1ccccc1.COC=O
InChIInChI=1S/C10H14O.C2H4O2/c1-2-3-9-11-10-7-5-4-6-8-10;1-4-2-3/h4-8H,2-3,9H2,1H3;2H,1H3
InChIKeyHDUJPMMMTFTJGJ-UHFFFAOYSA-N
XLogP2.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.65
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

butoxybenzene;propanal
CID 174367271
acetic acid;butoxybenzene
CID 162338086
pentoxybenzene;undecane
CID 174778179
1,4-dibutoxybenzene;phenol
CID 174756360
(4-decoxyphenyl) formate
CID 54244817
penta-1,4-diene;pentoxybenzene
CID 174999180
azane;propoxybenzene
CID 66667480
CID 161224902
CID 161224902
1-pentoxy-4-phenylbenzene
CID 7021155
ethene;nonoxybenzene;sulfane
CID 174919596
dodecoxybenzene;ethene;hydrate
CID 174804981
azane;pentoxybenzene;sulfuric acid
CID 173020031

Frequently Asked Questions

What is the IUPAC name of butoxybenzene;methyl formate?
The IUPAC name of butoxybenzene;methyl formate (CID 174933114) is butoxybenzene;methyl formate.
What is the SMILES notation for butoxybenzene;methyl formate?
The canonical SMILES for butoxybenzene;methyl formate is CCCCOc1ccccc1.COC=O.
What is the InChIKey of butoxybenzene;methyl formate?
The InChIKey is HDUJPMMMTFTJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C2H4O2/c1-2-3-9-11-10-7-5-4-6-8-10;1-4-2-3/h4-8H,2-3,9H2,1H3;2H,1H3.
What are the key properties of butoxybenzene;methyl formate?
butoxybenzene;methyl formate has a molecular weight of 210.27 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butoxybenzene;methyl formate is sourced from PubChem (CID 174933114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).