(5R)-5-[(S)-hydroxy(phenyl)methyl]undec-1-en-4-one

C18H26O2 — CID 10778735

IUPAC(5R)-5-[(S)-hydroxy(phenyl)methyl]undec-1-en-4-one
SMILESC=CCC(=O)[C@H](CCCCCC)[C@H](O)c1ccccc1
InChIInChI=1S/C18H26O2/c1-3-5-6-10-14-16(17(19)11-4-2)18(20)15-12-8-7-9-13-15/h4,7-9,12-13,16,18,20H,2-3,5-6,10-11,14H2,1H3/t16-,18+/m0/s1
InChIKeyQCDXVBMTFJIKEZ-FUHWJXTLSA-N
MW274.40 g/mol
LogP4.45
Rot. Bonds10

About (5R)-5-[(S)-hydroxy(phenyl)methyl]undec-1-en-4-one

(5R)-5-[(S)-hydroxy(phenyl)methyl]undec-1-en-4-one (PubChem CID 10778735) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (5R)-5-[(S)-hydroxy(phenyl)methyl]undec-1-en-4-one.

Molecular Properties

Compound Name(5R)-5-[(S)-hydroxy(phenyl)methyl]undec-1-en-4-one
PubChem CID10778735
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(5R)-5-[(S)-hydroxy(phenyl)methyl]undec-1-en-4-one
SMILESC=CCC(=O)[C@H](CCCCCC)[C@H](O)c1ccccc1
InChIInChI=1S/C18H26O2/c1-3-5-6-10-14-16(17(19)11-4-2)18(20)15-12-8-7-9-13-15/h4,7-9,12-13,16,18,20H,2-3,5-6,10-11,14H2,1H3/t16-,18+/m0/s1
InChIKeyQCDXVBMTFJIKEZ-FUHWJXTLSA-N
XLogP4.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316
(1R,2R)-2-ethenyl-1-phenyloctan-1-ol
CID 13312187
(1S,2R)-2-ethenyl-1-phenylheptadecan-1-ol
CID 135804741
(1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one
CID 102384202
2-but-3-enoylhexadecanoic acid
CID 175195311
(1R,2R)-1-hydroxy-2-(iodomethyl)-1-phenyloctan-3-one
CID 101050082
(1R)-1-phenyloctan-1-ol
CID 12794259
bis(1-phenyloctyl) carbonate
CID 67179048
2-amino-1-phenyloctan-1-ol;hydrochloride
CID 138400765
(1S)-2-ethenyl-1-phenylhexan-1-ol
CID 135057240
(1S,2R)-1-phenyl-2-(1-trimethylsilylethenyl)hexan-1-ol
CID 10446181
4-ethenyl-3-phenyldodecan-2-one
CID 102429181

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(S)-hydroxy(phenyl)methyl]undec-1-en-4-one?
The IUPAC name of (5R)-5-[(S)-hydroxy(phenyl)methyl]undec-1-en-4-one (CID 10778735) is (5R)-5-[(S)-hydroxy(phenyl)methyl]undec-1-en-4-one.
What is the SMILES notation for (5R)-5-[(S)-hydroxy(phenyl)methyl]undec-1-en-4-one?
The canonical SMILES for (5R)-5-[(S)-hydroxy(phenyl)methyl]undec-1-en-4-one is C=CCC(=O)[C@H](CCCCCC)[C@H](O)c1ccccc1.
What is the InChIKey of (5R)-5-[(S)-hydroxy(phenyl)methyl]undec-1-en-4-one?
The InChIKey is QCDXVBMTFJIKEZ-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H26O2/c1-3-5-6-10-14-16(17(19)11-4-2)18(20)15-12-8-7-9-13-15/h4,7-9,12-13,16,18,20H,2-3,5-6,10-11,14H2,1H3/t16-,18+/m0/s1.
What are the key properties of (5R)-5-[(S)-hydroxy(phenyl)methyl]undec-1-en-4-one?
(5R)-5-[(S)-hydroxy(phenyl)methyl]undec-1-en-4-one has a molecular weight of 274.40 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(S)-hydroxy(phenyl)methyl]undec-1-en-4-one is sourced from PubChem (CID 10778735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).