ethane;[4-(ethoxymethyl)phenoxy]methyl formate

C13H20O4 — CID 155685271

IUPACethane;[4-(ethoxymethyl)phenoxy]methyl formate
SMILESCC.CCOCc1ccc(OCOC=O)cc1
InChIInChI=1S/C11H14O4.C2H6/c1-2-13-7-10-3-5-11(6-4-10)15-9-14-8-12;1-2/h3-6,8H,2,7,9H2,1H3;1-2H3
InChIKeyVXIBVLHUAYNLQE-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.76
Rot. Bonds7

About ethane;[4-(ethoxymethyl)phenoxy]methyl formate

ethane;[4-(ethoxymethyl)phenoxy]methyl formate (PubChem CID 155685271) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethane;[4-(ethoxymethyl)phenoxy]methyl formate.

Molecular Properties

Compound Nameethane;[4-(ethoxymethyl)phenoxy]methyl formate
PubChem CID155685271
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethane;[4-(ethoxymethyl)phenoxy]methyl formate
SMILESCC.CCOCc1ccc(OCOC=O)cc1
InChIInChI=1S/C11H14O4.C2H6/c1-2-13-7-10-3-5-11(6-4-10)15-9-14-8-12;1-2/h3-6,8H,2,7,9H2,1H3;1-2H3
InChIKeyVXIBVLHUAYNLQE-UHFFFAOYSA-N
XLogP2.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-(hydroxymethyl)phenoxy]methyl formate
CID 155618940
1-ethoxy-4-[(4-ethoxyphenyl)methoxymethyl]benzene
CID 123874930
4-(ethoxymethoxymethyl)benzaldehyde
CID 170993765
1-(ethoxymethyl)-4-ethynylbenzene
CID 86643750
[4-(ethoxymethyl)phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 139459884
benzyl formate;ethane;2-(4-ethoxyphenyl)-N-methylethanamine;molecular hydrogen
CID 144714835
1-[4-(ethoxymethoxy)phenyl]propan-2-one
CID 115495404
1-(ethoxymethyl)-4-methylbenzene
CID 12727419
5-(ethoxymethyl)pyridine-2-carbaldehyde
CID 88594299
[4-(ethoxymethyl)phenyl]methoxymethanol
CID 144565304
(213C)ethoxymethylbenzene
CID 87947851
3,5-bis[(4-ethoxyphenyl)methoxy]benzaldehyde
CID 25120528

Frequently Asked Questions

What is the IUPAC name of ethane;[4-(ethoxymethyl)phenoxy]methyl formate?
The IUPAC name of ethane;[4-(ethoxymethyl)phenoxy]methyl formate (CID 155685271) is ethane;[4-(ethoxymethyl)phenoxy]methyl formate.
What is the SMILES notation for ethane;[4-(ethoxymethyl)phenoxy]methyl formate?
The canonical SMILES for ethane;[4-(ethoxymethyl)phenoxy]methyl formate is CC.CCOCc1ccc(OCOC=O)cc1.
What is the InChIKey of ethane;[4-(ethoxymethyl)phenoxy]methyl formate?
The InChIKey is VXIBVLHUAYNLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4.C2H6/c1-2-13-7-10-3-5-11(6-4-10)15-9-14-8-12;1-2/h3-6,8H,2,7,9H2,1H3;1-2H3.
What are the key properties of ethane;[4-(ethoxymethyl)phenoxy]methyl formate?
ethane;[4-(ethoxymethyl)phenoxy]methyl formate has a molecular weight of 240.30 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-(ethoxymethyl)phenoxy]methyl formate is sourced from PubChem (CID 155685271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).