3,3,10-trimethyl-14-[(4-octylphenyl)methyl]-2,4,7,13-tetraoxaspiro[5.8]tetradecane

C28H46O4 — CID 134255344

IUPAC3,3,10-trimethyl-14-[(4-octylphenyl)methyl]-2,4,7,13-tetraoxaspiro[5.8]tetradecane
SMILESCCCCCCCCc1ccc(CC2OCCC(C)CCOC23COC(C)(C)OC3)cc1
InChIInChI=1S/C28H46O4/c1-5-6-7-8-9-10-11-24-12-14-25(15-13-24)20-26-28(21-31-27(3,4)32-22-28)30-19-17-23(2)16-18-29-26/h12-15,23,26H,5-11,16-22H2,1-4H3
InChIKeyMEXZQXZFGJSJHA-UHFFFAOYSA-N
MW446.67 g/mol
LogP6.49
Rot. Bonds9

About 3,3,10-trimethyl-14-[(4-octylphenyl)methyl]-2,4,7,13-tetraoxaspiro[5.8]tetradecane

3,3,10-trimethyl-14-[(4-octylphenyl)methyl]-2,4,7,13-tetraoxaspiro[5.8]tetradecane (PubChem CID 134255344) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 3,3,10-trimethyl-14-[(4-octylphenyl)methyl]-2,4,7,13-tetraoxaspiro[5.8]tetradecane.

Molecular Properties

Compound Name3,3,10-trimethyl-14-[(4-octylphenyl)methyl]-2,4,7,13-tetraoxaspiro[5.8]tetradecane
PubChem CID134255344
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name3,3,10-trimethyl-14-[(4-octylphenyl)methyl]-2,4,7,13-tetraoxaspiro[5.8]tetradecane
SMILESCCCCCCCCc1ccc(CC2OCCC(C)CCOC23COC(C)(C)OC3)cc1
InChIInChI=1S/C28H46O4/c1-5-6-7-8-9-10-11-24-12-14-25(15-13-24)20-26-28(21-31-27(3,4)32-22-28)30-19-17-23(2)16-18-29-26/h12-15,23,26H,5-11,16-22H2,1-4H3
InChIKeyMEXZQXZFGJSJHA-UHFFFAOYSA-N
XLogP6.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine
CID 56957415
3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 139895760
2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane
CID 56968060
1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(4-octylphenyl)ethanol
CID 123703893
1-butyl-4-nonylbenzene
CID 59545302
(2-methyloxiran-2-yl)methyl 4-decylbenzoate
CID 101305281
1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-4-pentylbenzene
CID 59931186
cis-(1R,2S)-1-ethyl-2-[(4-octylphenyl)methyl]cyclopentan-1-amine
CID 59504295
4-heptyl-2-(4-pentylphenyl)-1,3-dioxane
CID 23041428
(2-methyloxiran-2-yl)methyl 4-pentylbenzoate
CID 101305266
[(1S,2S)-1-amino-2-[(4-octylphenyl)methyl]cyclopentyl]methanol
CID 25256705
1-iodo-4-octadecylbenzene
CID 141122271

Frequently Asked Questions

What is the IUPAC name of 3,3,10-trimethyl-14-[(4-octylphenyl)methyl]-2,4,7,13-tetraoxaspiro[5.8]tetradecane?
The IUPAC name of 3,3,10-trimethyl-14-[(4-octylphenyl)methyl]-2,4,7,13-tetraoxaspiro[5.8]tetradecane (CID 134255344) is 3,3,10-trimethyl-14-[(4-octylphenyl)methyl]-2,4,7,13-tetraoxaspiro[5.8]tetradecane.
What is the SMILES notation for 3,3,10-trimethyl-14-[(4-octylphenyl)methyl]-2,4,7,13-tetraoxaspiro[5.8]tetradecane?
The canonical SMILES for 3,3,10-trimethyl-14-[(4-octylphenyl)methyl]-2,4,7,13-tetraoxaspiro[5.8]tetradecane is CCCCCCCCc1ccc(CC2OCCC(C)CCOC23COC(C)(C)OC3)cc1.
What is the InChIKey of 3,3,10-trimethyl-14-[(4-octylphenyl)methyl]-2,4,7,13-tetraoxaspiro[5.8]tetradecane?
The InChIKey is MEXZQXZFGJSJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-5-6-7-8-9-10-11-24-12-14-25(15-13-24)20-26-28(21-31-27(3,4)32-22-28)30-19-17-23(2)16-18-29-26/h12-15,23,26H,5-11,16-22H2,1-4H3.
What are the key properties of 3,3,10-trimethyl-14-[(4-octylphenyl)methyl]-2,4,7,13-tetraoxaspiro[5.8]tetradecane?
3,3,10-trimethyl-14-[(4-octylphenyl)methyl]-2,4,7,13-tetraoxaspiro[5.8]tetradecane has a molecular weight of 446.67 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,10-trimethyl-14-[(4-octylphenyl)methyl]-2,4,7,13-tetraoxaspiro[5.8]tetradecane is sourced from PubChem (CID 134255344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).