2-[[4-(2-methylhexan-2-yl)phenyl]methoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane

C27H46O7 — CID 146887587

IUPAC2-[[4-(2-methylhexan-2-yl)phenyl]methoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
SMILESCCCCC(C)(C)c1ccc(COCC2COCCOCCOCCOCCOCCO2)cc1
InChIInChI=1S/C27H46O7/c1-4-5-10-27(2,3)25-8-6-24(7-9-25)21-33-23-26-22-32-18-17-30-14-13-28-11-12-29-15-16-31-19-20-34-26/h6-9,26H,4-5,10-23H2,1-3H3
InChIKeySXLSVRVHUYXCEF-UHFFFAOYSA-N
MW482.66 g/mol
LogP4.15
Rot. Bonds8

About 2-[[4-(2-methylhexan-2-yl)phenyl]methoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane

2-[[4-(2-methylhexan-2-yl)phenyl]methoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane (PubChem CID 146887587) has the molecular formula C27H46O7 and a molecular weight of 482.66 g/mol. Its IUPAC name is 2-[[4-(2-methylhexan-2-yl)phenyl]methoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane.

Molecular Properties

Compound Name2-[[4-(2-methylhexan-2-yl)phenyl]methoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
PubChem CID146887587
Molecular FormulaC27H46O7
Molecular Weight482.66 g/mol
Exact Mass482.32
IUPAC Name2-[[4-(2-methylhexan-2-yl)phenyl]methoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
SMILESCCCCC(C)(C)c1ccc(COCC2COCCOCCOCCOCCOCCO2)cc1
InChIInChI=1S/C27H46O7/c1-4-5-10-27(2,3)25-8-6-24(7-9-25)21-33-23-26-22-32-18-17-30-14-13-28-11-12-29-15-16-31-19-20-34-26/h6-9,26H,4-5,10-23H2,1-3H3
InChIKeySXLSVRVHUYXCEF-UHFFFAOYSA-N
XLogP4.15
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.66
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylhexan-2-yl)phenyl]methoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane?
The IUPAC name of 2-[[4-(2-methylhexan-2-yl)phenyl]methoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane (CID 146887587) is 2-[[4-(2-methylhexan-2-yl)phenyl]methoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane.
What is the SMILES notation for 2-[[4-(2-methylhexan-2-yl)phenyl]methoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane?
The canonical SMILES for 2-[[4-(2-methylhexan-2-yl)phenyl]methoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane is CCCCC(C)(C)c1ccc(COCC2COCCOCCOCCOCCOCCO2)cc1.
What is the InChIKey of 2-[[4-(2-methylhexan-2-yl)phenyl]methoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane?
The InChIKey is SXLSVRVHUYXCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O7/c1-4-5-10-27(2,3)25-8-6-24(7-9-25)21-33-23-26-22-32-18-17-30-14-13-28-11-12-29-15-16-31-19-20-34-26/h6-9,26H,4-5,10-23H2,1-3H3.
What are the key properties of 2-[[4-(2-methylhexan-2-yl)phenyl]methoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane?
2-[[4-(2-methylhexan-2-yl)phenyl]methoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane has a molecular weight of 482.66 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylhexan-2-yl)phenyl]methoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane is sourced from PubChem (CID 146887587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).