(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoic acid

C20H38O3 — CID 122198484

IUPAC(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoic acid
SMILESC/C(=C\[C@H](C)[C@H](O)CCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C20H38O3/c1-16(2)13-11-9-7-5-6-8-10-12-14-19(21)17(3)15-18(4)20(22)23/h15-17,19,21H,5-14H2,1-4H3,(H,22,23)/b18-15+/t17-,19+/m0/s1
InChIKeyIBXWLZCIQUTMCW-NZFQHOGASA-N
MW326.52 g/mol
LogP5.57
Rot. Bonds14

About (E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoic acid

(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoic acid (PubChem CID 122198484) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is (E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoic acid.

Molecular Properties

Compound Name(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoic acid
PubChem CID122198484
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoic acid
SMILESC/C(=C\[C@H](C)[C@H](O)CCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C20H38O3/c1-16(2)13-11-9-7-5-6-8-10-12-14-19(21)17(3)15-18(4)20(22)23/h15-17,19,21H,5-14H2,1-4H3,(H,22,23)/b18-15+/t17-,19+/m0/s1
InChIKeyIBXWLZCIQUTMCW-NZFQHOGASA-N
XLogP5.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 16681370
(2E,4S,5S)-4,5-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienoic acid
CID 155518332
(E,5S,6R)-5,6-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid
CID 155524731
(E,4S,5S,6R)-4,5,6-trihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid
CID 155555004
Hippolide G
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CID 172471128
[(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] (E)-2-methylbut-2-enoate
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7-Methoxy-9-methylhexadeca-2,4-dienoic acid
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Concentricol B
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Frequently Asked Questions

What is the IUPAC name of (E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoic acid?
The IUPAC name of (E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoic acid (CID 122198484) is (E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoic acid.
What is the SMILES notation for (E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoic acid?
The canonical SMILES for (E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoic acid is C/C(=C\[C@H](C)[C@H](O)CCCCCCCCCCC(C)C)C(=O)O.
What is the InChIKey of (E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoic acid?
The InChIKey is IBXWLZCIQUTMCW-NZFQHOGASA-N. The full InChI is InChI=1S/C20H38O3/c1-16(2)13-11-9-7-5-6-8-10-12-14-19(21)17(3)15-18(4)20(22)23/h15-17,19,21H,5-14H2,1-4H3,(H,22,23)/b18-15+/t17-,19+/m0/s1.
What are the key properties of (E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoic acid?
(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoic acid has a molecular weight of 326.52 g/mol, XLogP of 5.57, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoic acid is sourced from PubChem (CID 122198484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).