trans-(1S,2R)-1-(2-propoxyethyl)-2-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclopropane

C28H56O — CID 70946686

IUPACtrans-(1S,2R)-1-(2-propoxyethyl)-2-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclopropane
SMILESCCCOCC[C@@H]1C[C@H]1CCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C28H56O/c1-7-20-29-21-19-28-22-27(28)18-17-26(6)16-10-15-25(5)14-9-13-24(4)12-8-11-23(2)3/h23-28H,7-22H2,1-6H3/t24-,25-,26?,27-,28-/m1/s1
InChIKeyGNOBMUXSEAECBJ-AQDGZUPLSA-N
MW408.76 g/mol
LogP9.29
Rot. Bonds20

About trans-(1S,2R)-1-(2-propoxyethyl)-2-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclopropane

trans-(1S,2R)-1-(2-propoxyethyl)-2-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclopropane (PubChem CID 70946686) has the molecular formula C28H56O and a molecular weight of 408.76 g/mol. Its IUPAC name is trans-(1S,2R)-1-(2-propoxyethyl)-2-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclopropane.

Molecular Properties

Compound Nametrans-(1S,2R)-1-(2-propoxyethyl)-2-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclopropane
PubChem CID70946686
Molecular FormulaC28H56O
Molecular Weight408.76 g/mol
Exact Mass408.43
IUPAC Nametrans-(1S,2R)-1-(2-propoxyethyl)-2-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclopropane
SMILESCCCOCC[C@@H]1C[C@H]1CCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C28H56O/c1-7-20-29-21-19-28-22-27(28)18-17-26(6)16-10-15-25(5)14-9-13-24(4)12-8-11-23(2)3/h23-28H,7-22H2,1-6H3/t24-,25-,26?,27-,28-/m1/s1
InChIKeyGNOBMUXSEAECBJ-AQDGZUPLSA-N
XLogP9.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.76
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze trans-(1S,2R)-1-(2-propoxyethyl)-2-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclopropane with MolForge

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Related Compounds

1-(3-methylpentyl)-2-(4-methylpentyl)cyclopropane
CID 91283171
1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane
CID 58682905
2-[2-[2-[2-[2-(3,7-dimethyloctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 102323659
1-ethyl-2-(5-methylhexyl)cyclopropane
CID 123182568
2,6,10,14,19-pentamethyltetracosane
CID 6428632
2,6,10,14,19,23-hexamethylhexacosane
CID 6428620
2,6-dimethylundecane
CID 28453
1-butyl-2-(9-methyldodecyl)cyclopropane
CID 123448389
2-[2-(4-methylpentoxy)ethyl]cyclopentan-1-amine
CID 79572582
3-methyl-1-(3-methylnonadecoxy)nonadecane
CID 88819988
2,9,13-trimethylhexadecane
CID 123827297
2,6-dimethylicosane
CID 54262109

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-(2-propoxyethyl)-2-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclopropane?
The IUPAC name of trans-(1S,2R)-1-(2-propoxyethyl)-2-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclopropane (CID 70946686) is trans-(1S,2R)-1-(2-propoxyethyl)-2-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclopropane.
What is the SMILES notation for trans-(1S,2R)-1-(2-propoxyethyl)-2-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclopropane?
The canonical SMILES for trans-(1S,2R)-1-(2-propoxyethyl)-2-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclopropane is CCCOCC[C@@H]1C[C@H]1CCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of trans-(1S,2R)-1-(2-propoxyethyl)-2-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclopropane?
The InChIKey is GNOBMUXSEAECBJ-AQDGZUPLSA-N. The full InChI is InChI=1S/C28H56O/c1-7-20-29-21-19-28-22-27(28)18-17-26(6)16-10-15-25(5)14-9-13-24(4)12-8-11-23(2)3/h23-28H,7-22H2,1-6H3/t24-,25-,26?,27-,28-/m1/s1.
What are the key properties of trans-(1S,2R)-1-(2-propoxyethyl)-2-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclopropane?
trans-(1S,2R)-1-(2-propoxyethyl)-2-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclopropane has a molecular weight of 408.76 g/mol, XLogP of 9.29, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-(2-propoxyethyl)-2-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclopropane is sourced from PubChem (CID 70946686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).