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

C16H32O2 — CID 10422564

IUPAC[(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate
SMILESCCCCC[C@@H](C)CCC[C@@H](C)[C@H](C)OC(C)=O
InChIInChI=1S/C16H32O2/c1-6-7-8-10-13(2)11-9-12-14(3)15(4)18-16(5)17/h13-15H,6-12H2,1-5H3/t13-,14-,15+/m1/s1
InChIKeyIFQYIHCROCUVKY-KFWWJZLASA-N
MW256.43 g/mol
LogP4.96
Rot. Bonds10

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

[(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate (PubChem CID 10422564) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is [(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate
PubChem CID10422564
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name[(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate
SMILESCCCCC[C@@H](C)CCC[C@@H](C)[C@H](C)OC(C)=O
InChIInChI=1S/C16H32O2/c1-6-7-8-10-13(2)11-9-12-14(3)15(4)18-16(5)17/h13-15H,6-12H2,1-5H3/t13-,14-,15+/m1/s1
InChIKeyIFQYIHCROCUVKY-KFWWJZLASA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.96
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

[(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
3-methylheptan-2-yl acetate
CID 91461140
[(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate
CID 10334101
3-hydroxyoctan-2-yl acetate
CID 141290768
9-methyldodecan-6-yl acetate
CID 10657820
3-methyldecan-2-yl 2,2-dimethylpropanoate
CID 118141002
pentacosan-2-yl acetate
CID 173416941
(3S,4S)-3,4,8-trimethylhexadecanoic acid
CID 118342315
1-acetyloxytetradecyl acetate
CID 88785738
ethyl 6-acetyloxy-5-methylheptanoate
CID 91156988

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate?
The IUPAC name of [(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate (CID 10422564) is [(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate.
What is the SMILES notation for [(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate?
The canonical SMILES for [(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate is CCCCC[C@@H](C)CCC[C@@H](C)[C@H](C)OC(C)=O.
What is the InChIKey of [(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate?
The InChIKey is IFQYIHCROCUVKY-KFWWJZLASA-N. The full InChI is InChI=1S/C16H32O2/c1-6-7-8-10-13(2)11-9-12-14(3)15(4)18-16(5)17/h13-15H,6-12H2,1-5H3/t13-,14-,15+/m1/s1.
What are the key properties of [(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate?
[(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate has a molecular weight of 256.43 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate is sourced from PubChem (CID 10422564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).