2-methylprop-1-ene;1-phenoxyhexan-2-yl formate

C17H26O3 — CID 142355266

IUPAC2-methylprop-1-ene;1-phenoxyhexan-2-yl formate
SMILESC=C(C)C.CCCCC(COc1ccccc1)OC=O
InChIInChI=1S/C13H18O3.C4H8/c1-2-3-7-13(16-11-14)10-15-12-8-5-4-6-9-12;1-4(2)3/h4-6,8-9,11,13H,2-3,7,10H2,1H3;1H2,2-3H3
InChIKeyBNMMHQKTMCPSSU-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.38
Rot. Bonds8

About 2-methylprop-1-ene;1-phenoxyhexan-2-yl formate

2-methylprop-1-ene;1-phenoxyhexan-2-yl formate (PubChem CID 142355266) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-methylprop-1-ene;1-phenoxyhexan-2-yl formate.

Molecular Properties

Compound Name2-methylprop-1-ene;1-phenoxyhexan-2-yl formate
PubChem CID142355266
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-methylprop-1-ene;1-phenoxyhexan-2-yl formate
SMILESC=C(C)C.CCCCC(COc1ccccc1)OC=O
InChIInChI=1S/C13H18O3.C4H8/c1-2-3-7-13(16-11-14)10-15-12-8-5-4-6-9-12;1-4(2)3/h4-6,8-9,11,13H,2-3,7,10H2,1H3;1H2,2-3H3
InChIKeyBNMMHQKTMCPSSU-UHFFFAOYSA-N
XLogP4.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-1-ene;1-phenoxyhexan-2-yl formate?
The IUPAC name of 2-methylprop-1-ene;1-phenoxyhexan-2-yl formate (CID 142355266) is 2-methylprop-1-ene;1-phenoxyhexan-2-yl formate.
What is the SMILES notation for 2-methylprop-1-ene;1-phenoxyhexan-2-yl formate?
The canonical SMILES for 2-methylprop-1-ene;1-phenoxyhexan-2-yl formate is C=C(C)C.CCCCC(COc1ccccc1)OC=O.
What is the InChIKey of 2-methylprop-1-ene;1-phenoxyhexan-2-yl formate?
The InChIKey is BNMMHQKTMCPSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3.C4H8/c1-2-3-7-13(16-11-14)10-15-12-8-5-4-6-9-12;1-4(2)3/h4-6,8-9,11,13H,2-3,7,10H2,1H3;1H2,2-3H3.
What are the key properties of 2-methylprop-1-ene;1-phenoxyhexan-2-yl formate?
2-methylprop-1-ene;1-phenoxyhexan-2-yl formate has a molecular weight of 278.39 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-ene;1-phenoxyhexan-2-yl formate is sourced from PubChem (CID 142355266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).