[(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate

C18H36O2 — CID 10334101

IUPAC[(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate
SMILESCCCCCC[C@@H](C)CCC[C@H](C)[C@@H](C)OC(=O)CC
InChIInChI=1S/C18H36O2/c1-6-8-9-10-12-15(3)13-11-14-16(4)17(5)20-18(19)7-2/h15-17H,6-14H2,1-5H3/t15-,16+,17-/m1/s1
InChIKeyGHGRMUUWFXBGSP-IXDOHACOSA-N
MW284.48 g/mol
LogP5.74
Rot. Bonds12

About [(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate

[(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate (PubChem CID 10334101) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is [(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate.

Molecular Properties

Compound Name[(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate
PubChem CID10334101
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name[(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate
SMILESCCCCCC[C@@H](C)CCC[C@H](C)[C@@H](C)OC(=O)CC
InChIInChI=1S/C18H36O2/c1-6-8-9-10-12-15(3)13-11-14-16(4)17(5)20-18(19)7-2/h15-17H,6-14H2,1-5H3/t15-,16+,17-/m1/s1
InChIKeyGHGRMUUWFXBGSP-IXDOHACOSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate
CID 10422564
[(2S,3S)-3,10-dimethylundecan-2-yl] propanoate
CID 11747242
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
1-propanoyloxyoctadecyl propanoate
CID 154386000
3-methyldecan-2-yl 2,2-dimethylpropanoate
CID 118141002
tetradecan-6-yl propanoate
CID 15483723
octadecan-7-yl propanoate
CID 87732278
(3S,4S)-3,4,8-trimethylhexadecanoic acid
CID 118342315
[(2R,3R,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate
CID 100979695
[(2R,3S,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate
CID 100979703
[(2S,3S,7R,9S)-3,7,9-trimethyltridecan-2-yl] acetate
CID 87224959

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate?
The IUPAC name of [(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate (CID 10334101) is [(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate.
What is the SMILES notation for [(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate?
The canonical SMILES for [(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate is CCCCCC[C@@H](C)CCC[C@H](C)[C@@H](C)OC(=O)CC.
What is the InChIKey of [(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate?
The InChIKey is GHGRMUUWFXBGSP-IXDOHACOSA-N. The full InChI is InChI=1S/C18H36O2/c1-6-8-9-10-12-15(3)13-11-14-16(4)17(5)20-18(19)7-2/h15-17H,6-14H2,1-5H3/t15-,16+,17-/m1/s1.
What are the key properties of [(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate?
[(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate has a molecular weight of 284.48 g/mol, XLogP of 5.74, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate is sourced from PubChem (CID 10334101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).