1-(3,3-dimethoxydodecyl)-7-oxabicyclo[4.1.0]heptane

C20H38O3 — CID 151280177

IUPAC1-(3,3-dimethoxydodecyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCCC(CCC12CCCCC1O2)(OC)OC
InChIInChI=1S/C20H38O3/c1-4-5-6-7-8-9-11-15-20(21-2,22-3)17-16-19-14-12-10-13-18(19)23-19/h18H,4-17H2,1-3H3
InChIKeyNYEXPZPMSJZPHX-UHFFFAOYSA-N
MW326.52 g/mol
LogP5.61
Rot. Bonds13

About 1-(3,3-dimethoxydodecyl)-7-oxabicyclo[4.1.0]heptane

1-(3,3-dimethoxydodecyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 151280177) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is 1-(3,3-dimethoxydodecyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-(3,3-dimethoxydodecyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID151280177
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name1-(3,3-dimethoxydodecyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCCC(CCC12CCCCC1O2)(OC)OC
InChIInChI=1S/C20H38O3/c1-4-5-6-7-8-9-11-15-20(21-2,22-3)17-16-19-14-12-10-13-18(19)23-19/h18H,4-17H2,1-3H3
InChIKeyNYEXPZPMSJZPHX-UHFFFAOYSA-N
XLogP5.61
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Decoxy-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 58963672
4-[1-(2-Ethylhexoxy)ethyl]-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 59735539
(6S)-4-[1-(2-ethylhexoxy)ethyl]-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 143250437
1-(3,3-Diethoxydodecyl)-7-oxabicyclo[4.1.0]heptane
CID 149973829
1-[3-(Trimethoxymethyl)undecyl]-7-oxabicyclo[4.1.0]heptane
CID 150655352
1-(3,3-Diethoxydodecan-4-yl)-7-oxabicyclo[4.1.0]heptane
CID 150750753
2-(1,1,1-Triethoxydecan-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 151105472
2-[2-(1,1-Dimethoxyethyl)nonyl]-3-pentyloxirane
CID 151798853
1-[3-(3,3,3-Trimethoxypropyl)nonyl]-7-oxabicyclo[4.1.0]heptane
CID 152699350
4,4-Dimethoxy-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 13023892

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethoxydodecyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-(3,3-dimethoxydodecyl)-7-oxabicyclo[4.1.0]heptane (CID 151280177) is 1-(3,3-dimethoxydodecyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-(3,3-dimethoxydodecyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-(3,3-dimethoxydodecyl)-7-oxabicyclo[4.1.0]heptane is CCCCCCCCCC(CCC12CCCCC1O2)(OC)OC.
What is the InChIKey of 1-(3,3-dimethoxydodecyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is NYEXPZPMSJZPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3/c1-4-5-6-7-8-9-11-15-20(21-2,22-3)17-16-19-14-12-10-13-18(19)23-19/h18H,4-17H2,1-3H3.
What are the key properties of 1-(3,3-dimethoxydodecyl)-7-oxabicyclo[4.1.0]heptane?
1-(3,3-dimethoxydodecyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 326.52 g/mol, XLogP of 5.61, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethoxydodecyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 151280177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).