(2R,3R,7R)-2-hydroxy-3,7-dimethyltetradecan-5-one

C16H32O2 — CID 71445667

IUPAC(2R,3R,7R)-2-hydroxy-3,7-dimethyltetradecan-5-one
SMILESCCCCCCC[C@@H](C)CC(=O)C[C@@H](C)[C@@H](C)O
InChIInChI=1S/C16H32O2/c1-5-6-7-8-9-10-13(2)11-16(18)12-14(3)15(4)17/h13-15,17H,5-12H2,1-4H3/t13-,14-,15-/m1/s1
InChIKeyBYMFQVXEFWHGDQ-RBSFLKMASA-N
MW256.43 g/mol
LogP4.35
Rot. Bonds11

About (2R,3R,7R)-2-hydroxy-3,7-dimethyltetradecan-5-one

(2R,3R,7R)-2-hydroxy-3,7-dimethyltetradecan-5-one (PubChem CID 71445667) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is (2R,3R,7R)-2-hydroxy-3,7-dimethyltetradecan-5-one.

Molecular Properties

Compound Name(2R,3R,7R)-2-hydroxy-3,7-dimethyltetradecan-5-one
PubChem CID71445667
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name(2R,3R,7R)-2-hydroxy-3,7-dimethyltetradecan-5-one
SMILESCCCCCCC[C@@H](C)CC(=O)C[C@@H](C)[C@@H](C)O
InChIInChI=1S/C16H32O2/c1-5-6-7-8-9-10-13(2)11-16(18)12-14(3)15(4)17/h13-15,17H,5-12H2,1-4H3/t13-,14-,15-/m1/s1
InChIKeyBYMFQVXEFWHGDQ-RBSFLKMASA-N
XLogP4.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,10-dimethylpentadecan-8-one
CID 150688801
12-methylhenicosan-10-one
CID 71761778
5-methyltridecan-7-one
CID 71413449
(3S)-3-methylhexadecanoic acid
CID 54227409
3-methylnonadecanoic acid
CID 13392624
(2S,3S,7S)-3,7-dimethyltridecan-2-ol
CID 5283288
(2S,3R,7R)-3,7-dimethyltridecan-2-ol
CID 15981575
(2S,3R)-3,7-dimethyltridecan-2-ol
CID 11401930
(2R,3R)-3-methylpentadecan-2-ol
CID 94864867
3-methyloctanoic acid
CID 5312327
4-methyltetradecan-6-one
CID 12635285
methyl 3-methylnonadecanoate
CID 71374081

Frequently Asked Questions

What is the IUPAC name of (2R,3R,7R)-2-hydroxy-3,7-dimethyltetradecan-5-one?
The IUPAC name of (2R,3R,7R)-2-hydroxy-3,7-dimethyltetradecan-5-one (CID 71445667) is (2R,3R,7R)-2-hydroxy-3,7-dimethyltetradecan-5-one.
What is the SMILES notation for (2R,3R,7R)-2-hydroxy-3,7-dimethyltetradecan-5-one?
The canonical SMILES for (2R,3R,7R)-2-hydroxy-3,7-dimethyltetradecan-5-one is CCCCCCC[C@@H](C)CC(=O)C[C@@H](C)[C@@H](C)O.
What is the InChIKey of (2R,3R,7R)-2-hydroxy-3,7-dimethyltetradecan-5-one?
The InChIKey is BYMFQVXEFWHGDQ-RBSFLKMASA-N. The full InChI is InChI=1S/C16H32O2/c1-5-6-7-8-9-10-13(2)11-16(18)12-14(3)15(4)17/h13-15,17H,5-12H2,1-4H3/t13-,14-,15-/m1/s1.
What are the key properties of (2R,3R,7R)-2-hydroxy-3,7-dimethyltetradecan-5-one?
(2R,3R,7R)-2-hydroxy-3,7-dimethyltetradecan-5-one has a molecular weight of 256.43 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,7R)-2-hydroxy-3,7-dimethyltetradecan-5-one is sourced from PubChem (CID 71445667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).