(3S,7S)-1-bromo-3-ethyl-11-hydroxy-4,7,11-trimethyltridecan-2-one

C18H35BrO2 — CID 167106408

IUPAC(3S,7S)-1-bromo-3-ethyl-11-hydroxy-4,7,11-trimethyltridecan-2-one
SMILESCCC(C(=O)CBr)C(C)CC[C@@H](C)CCCC(C)(O)CC
InChIInChI=1S/C18H35BrO2/c1-6-16(17(20)13-19)15(4)11-10-14(3)9-8-12-18(5,21)7-2/h14-16,21H,6-13H2,1-5H3/t14-,15?,16?,18?/m0/s1
InChIKeyHPYNCFSICDZIKD-JFPDKAJLSA-N
MW363.38 g/mol
LogP5.36
Rot. Bonds12

About (3S,7S)-1-bromo-3-ethyl-11-hydroxy-4,7,11-trimethyltridecan-2-one

(3S,7S)-1-bromo-3-ethyl-11-hydroxy-4,7,11-trimethyltridecan-2-one (PubChem CID 167106408) has the molecular formula C18H35BrO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is (3S,7S)-1-bromo-3-ethyl-11-hydroxy-4,7,11-trimethyltridecan-2-one.

Molecular Properties

Compound Name(3S,7S)-1-bromo-3-ethyl-11-hydroxy-4,7,11-trimethyltridecan-2-one
PubChem CID167106408
Molecular FormulaC18H35BrO2
Molecular Weight363.38 g/mol
Exact Mass362.18
IUPAC Name(3S,7S)-1-bromo-3-ethyl-11-hydroxy-4,7,11-trimethyltridecan-2-one
SMILESCCC(C(=O)CBr)C(C)CC[C@@H](C)CCCC(C)(O)CC
InChIInChI=1S/C18H35BrO2/c1-6-16(17(20)13-19)15(4)11-10-14(3)9-8-12-18(5,21)7-2/h14-16,21H,6-13H2,1-5H3/t14-,15?,16?,18?/m0/s1
InChIKeyHPYNCFSICDZIKD-JFPDKAJLSA-N
XLogP5.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.38
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-methyl-1-[methyl(4-methylhexyl)amino]pentan-3-ol
CID 137467653
6-hydroxy-2,6,10-trimethylpentadecanoate
CID 59229455
2-iodo-5,9-dimethylundecan-5-ol
CID 134171381
9-hydroxy-5,9-dimethyldecanoic acid
CID 170558406
sodium;hydride;3-methylheptan-3-ol
CID 175497399
2,2,6-trimethyloctane
CID 522006
hydroxy(oxo)titanium;3-methylheptan-3-ol
CID 87558303
ethyl 3-hydroxy-3,7-dimethyloctanoate
CID 3020061
4,8,8-trimethyldecan-2-one
CID 21437582

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-1-bromo-3-ethyl-11-hydroxy-4,7,11-trimethyltridecan-2-one?
The IUPAC name of (3S,7S)-1-bromo-3-ethyl-11-hydroxy-4,7,11-trimethyltridecan-2-one (CID 167106408) is (3S,7S)-1-bromo-3-ethyl-11-hydroxy-4,7,11-trimethyltridecan-2-one.
What is the SMILES notation for (3S,7S)-1-bromo-3-ethyl-11-hydroxy-4,7,11-trimethyltridecan-2-one?
The canonical SMILES for (3S,7S)-1-bromo-3-ethyl-11-hydroxy-4,7,11-trimethyltridecan-2-one is CCC(C(=O)CBr)C(C)CC[C@@H](C)CCCC(C)(O)CC.
What is the InChIKey of (3S,7S)-1-bromo-3-ethyl-11-hydroxy-4,7,11-trimethyltridecan-2-one?
The InChIKey is HPYNCFSICDZIKD-JFPDKAJLSA-N. The full InChI is InChI=1S/C18H35BrO2/c1-6-16(17(20)13-19)15(4)11-10-14(3)9-8-12-18(5,21)7-2/h14-16,21H,6-13H2,1-5H3/t14-,15?,16?,18?/m0/s1.
What are the key properties of (3S,7S)-1-bromo-3-ethyl-11-hydroxy-4,7,11-trimethyltridecan-2-one?
(3S,7S)-1-bromo-3-ethyl-11-hydroxy-4,7,11-trimethyltridecan-2-one has a molecular weight of 363.38 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-1-bromo-3-ethyl-11-hydroxy-4,7,11-trimethyltridecan-2-one is sourced from PubChem (CID 167106408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).