[(2S,3S,7R)-3,7-dimethylpentadecan-2-yl] acetate

C19H38O2 — CID 10946465

IUPAC[(2S,3S,7R)-3,7-dimethylpentadecan-2-yl] acetate
SMILESCCCCCCCC[C@@H](C)CCC[C@H](C)[C@H](C)OC(C)=O
InChIInChI=1S/C19H38O2/c1-6-7-8-9-10-11-13-16(2)14-12-15-17(3)18(4)21-19(5)20/h16-18H,6-15H2,1-5H3/t16-,17+,18+/m1/s1
InChIKeyZFWYAIZIMZGTBY-SQNIBIBYSA-N
MW298.51 g/mol
LogP6.13
Rot. Bonds13

About [(2S,3S,7R)-3,7-dimethylpentadecan-2-yl] acetate

[(2S,3S,7R)-3,7-dimethylpentadecan-2-yl] acetate (PubChem CID 10946465) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is [(2S,3S,7R)-3,7-dimethylpentadecan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,7R)-3,7-dimethylpentadecan-2-yl] acetate
PubChem CID10946465
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name[(2S,3S,7R)-3,7-dimethylpentadecan-2-yl] acetate
SMILESCCCCCCCC[C@@H](C)CCC[C@H](C)[C@H](C)OC(C)=O
InChIInChI=1S/C19H38O2/c1-6-7-8-9-10-11-13-16(2)14-12-15-17(3)18(4)21-19(5)20/h16-18H,6-15H2,1-5H3/t16-,17+,18+/m1/s1
InChIKeyZFWYAIZIMZGTBY-SQNIBIBYSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.13
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

1-Octanol, 3,7-dimethyl-, 1-acetate
CID 30249
6-Methyl-2-heptyl acetate
CID 50006
4-Acetoxy-3-pentyltetrahydropyran
CID 86799
Isopropyl Isostearate
CID 94625
5-Methyl-3-butyltetrahydropyran-4-yl acetate
CID 161960
Isostearyl Neopentanoate
CID 42891
Hexyldecyl Laurate
CID 118154
Octyldodecyl Stearoyl Stearate
CID 174782
Octyldodecyl Neopentanoate
CID 10221530
2-Propylheptyl octanoate
CID 11855339
2-Ethylhexyl isohexadecanoate
CID 53749398
Butanoic acid, 3,7-dimethyloctyl ester
CID 49988

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,7R)-3,7-dimethylpentadecan-2-yl] acetate?
The IUPAC name of [(2S,3S,7R)-3,7-dimethylpentadecan-2-yl] acetate (CID 10946465) is [(2S,3S,7R)-3,7-dimethylpentadecan-2-yl] acetate.
What is the SMILES notation for [(2S,3S,7R)-3,7-dimethylpentadecan-2-yl] acetate?
The canonical SMILES for [(2S,3S,7R)-3,7-dimethylpentadecan-2-yl] acetate is CCCCCCCC[C@@H](C)CCC[C@H](C)[C@H](C)OC(C)=O.
What is the InChIKey of [(2S,3S,7R)-3,7-dimethylpentadecan-2-yl] acetate?
The InChIKey is ZFWYAIZIMZGTBY-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H38O2/c1-6-7-8-9-10-11-13-16(2)14-12-15-17(3)18(4)21-19(5)20/h16-18H,6-15H2,1-5H3/t16-,17+,18+/m1/s1.
What are the key properties of [(2S,3S,7R)-3,7-dimethylpentadecan-2-yl] acetate?
[(2S,3S,7R)-3,7-dimethylpentadecan-2-yl] acetate has a molecular weight of 298.51 g/mol, XLogP of 6.13, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,7R)-3,7-dimethylpentadecan-2-yl] acetate is sourced from PubChem (CID 10946465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).