10,10-dimethyl-1-[3-(trimethoxymethyl)undecoxy]undecane

C28H58O4 — CID 151178773

IUPAC10,10-dimethyl-1-[3-(trimethoxymethyl)undecoxy]undecane
SMILESCCCCCCCCC(CCOCCCCCCCCCC(C)(C)C)C(OC)(OC)OC
InChIInChI=1S/C28H58O4/c1-8-9-10-11-15-18-21-26(28(29-5,30-6)31-7)22-25-32-24-20-17-14-12-13-16-19-23-27(2,3)4/h26H,8-25H2,1-7H3
InChIKeyNDVOKJBMQGANOW-UHFFFAOYSA-N
MW458.77 g/mol
LogP8.52
Rot. Bonds23

About 10,10-dimethyl-1-[3-(trimethoxymethyl)undecoxy]undecane

10,10-dimethyl-1-[3-(trimethoxymethyl)undecoxy]undecane (PubChem CID 151178773) has the molecular formula C28H58O4 and a molecular weight of 458.77 g/mol. Its IUPAC name is 10,10-dimethyl-1-[3-(trimethoxymethyl)undecoxy]undecane.

Molecular Properties

Compound Name10,10-dimethyl-1-[3-(trimethoxymethyl)undecoxy]undecane
PubChem CID151178773
Molecular FormulaC28H58O4
Molecular Weight458.77 g/mol
Exact Mass458.43
IUPAC Name10,10-dimethyl-1-[3-(trimethoxymethyl)undecoxy]undecane
SMILESCCCCCCCCC(CCOCCCCCCCCCC(C)(C)C)C(OC)(OC)OC
InChIInChI=1S/C28H58O4/c1-8-9-10-11-15-18-21-26(28(29-5,30-6)31-7)22-25-32-24-20-17-14-12-13-16-19-23-27(2,3)4/h26H,8-25H2,1-7H3
InChIKeyNDVOKJBMQGANOW-UHFFFAOYSA-N
XLogP8.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-(5,5-dimethylhexoxy)octadecane
CID 172523117
6-(trimethoxymethyl)tridecane
CID 151806345
3-[3-(trimethoxymethyl)decoxy]propanenitrile
CID 152608959
4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
1-butoxy-5,5-dimethylhexane
CID 134574772
1,1,1-trifluoro-5-(trimethoxymethyl)tridecane
CID 150730779
1-(hexoxymethoxy)-6,6-dimethylheptane
CID 171457767
3-(trimethoxymethyl)undecane
CID 150552650
4-(1,1-dimethoxyethyl)-1-(3-methoxypropoxy)dodecane
CID 151238395
2-methyl-5-(trimethoxymethyl)tridecane
CID 151591018
2-[4-(trimethoxymethyl)dodecoxymethyl]oxirane
CID 151055599
butan-1-amine;4-(trimethoxymethyl)dodecane
CID 159368257

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-1-[3-(trimethoxymethyl)undecoxy]undecane?
The IUPAC name of 10,10-dimethyl-1-[3-(trimethoxymethyl)undecoxy]undecane (CID 151178773) is 10,10-dimethyl-1-[3-(trimethoxymethyl)undecoxy]undecane.
What is the SMILES notation for 10,10-dimethyl-1-[3-(trimethoxymethyl)undecoxy]undecane?
The canonical SMILES for 10,10-dimethyl-1-[3-(trimethoxymethyl)undecoxy]undecane is CCCCCCCCC(CCOCCCCCCCCCC(C)(C)C)C(OC)(OC)OC.
What is the InChIKey of 10,10-dimethyl-1-[3-(trimethoxymethyl)undecoxy]undecane?
The InChIKey is NDVOKJBMQGANOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O4/c1-8-9-10-11-15-18-21-26(28(29-5,30-6)31-7)22-25-32-24-20-17-14-12-13-16-19-23-27(2,3)4/h26H,8-25H2,1-7H3.
What are the key properties of 10,10-dimethyl-1-[3-(trimethoxymethyl)undecoxy]undecane?
10,10-dimethyl-1-[3-(trimethoxymethyl)undecoxy]undecane has a molecular weight of 458.77 g/mol, XLogP of 8.52, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-1-[3-(trimethoxymethyl)undecoxy]undecane is sourced from PubChem (CID 151178773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).