2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane

C20H40O2 — CID 70570325

IUPAC2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane
SMILESCC(C)CCC[C@@H](C)CCC[C@H](C)CCOC1CCCCO1
InChIInChI=1S/C20H40O2/c1-17(2)9-7-10-18(3)11-8-12-19(4)14-16-22-20-13-5-6-15-21-20/h17-20H,5-16H2,1-4H3/t18-,19+,20?/m1/s1
InChIKeyRTIXBADKSCNGHV-LFPSWIHMSA-N
MW312.54 g/mol
LogP6.19
Rot. Bonds12

About 2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane

2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane (PubChem CID 70570325) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane.

Molecular Properties

Compound Name2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane
PubChem CID70570325
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane
SMILESCC(C)CCC[C@@H](C)CCC[C@H](C)CCOC1CCCCO1
InChIInChI=1S/C20H40O2/c1-17(2)9-7-10-18(3)11-8-12-19(4)14-16-22-20-13-5-6-15-21-20/h17-20H,5-16H2,1-4H3/t18-,19+,20?/m1/s1
InChIKeyRTIXBADKSCNGHV-LFPSWIHMSA-N
XLogP6.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(6-methylheptoxy)oxane
CID 139685112
2-(3-methylpentoxy)oxane
CID 14309360
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane
CID 11977298
2,6-dimethyl-7-(oxan-2-yloxy)heptan-1-ol
CID 85158047
(3R)-3-methyl-12-(oxan-2-yloxy)dodecanal
CID 10469994
2-[(2R)-4-iodo-2-methylbutoxy]oxane
CID 11779415
2-[(2R)-2-methylpentoxy]oxane
CID 57327472
trimethyl-[4-(oxan-2-yloxy)butoxy]silane
CID 11218840
methyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate
CID 11977271
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
(3S)-3-methyl-6-(oxolan-2-yloxy)hexanal
CID 18601301

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane?
The IUPAC name of 2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane (CID 70570325) is 2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane.
What is the SMILES notation for 2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane?
The canonical SMILES for 2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane is CC(C)CCC[C@@H](C)CCC[C@H](C)CCOC1CCCCO1.
What is the InChIKey of 2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane?
The InChIKey is RTIXBADKSCNGHV-LFPSWIHMSA-N. The full InChI is InChI=1S/C20H40O2/c1-17(2)9-7-10-18(3)11-8-12-19(4)14-16-22-20-13-5-6-15-21-20/h17-20H,5-16H2,1-4H3/t18-,19+,20?/m1/s1.
What are the key properties of 2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane?
2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane has a molecular weight of 312.54 g/mol, XLogP of 6.19, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane is sourced from PubChem (CID 70570325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).