methyl (3S,6E)-8-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate

C16H28O3 — CID 162413372

IUPACmethyl (3S,6E)-8-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate
SMILESCOC(=O)C[C@@H](C)CC/C=C(\C)C(O)CC=C(C)C
InChIInChI=1S/C16H28O3/c1-12(2)9-10-15(17)14(4)8-6-7-13(3)11-16(18)19-5/h8-9,13,15,17H,6-7,10-11H2,1-5H3/b14-8+/t13-,15?/m0/s1
InChIKeySFQJWMQPZWMCGO-QPBBQNNASA-N
MW268.40 g/mol
LogP3.63
Rot. Bonds8

About methyl (3S,6E)-8-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate

methyl (3S,6E)-8-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate (PubChem CID 162413372) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is methyl (3S,6E)-8-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate.

Molecular Properties

Compound Namemethyl (3S,6E)-8-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate
PubChem CID162413372
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Namemethyl (3S,6E)-8-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate
SMILESCOC(=O)C[C@@H](C)CC/C=C(\C)C(O)CC=C(C)C
InChIInChI=1S/C16H28O3/c1-12(2)9-10-15(17)14(4)8-6-7-13(3)11-16(18)19-5/h8-9,13,15,17H,6-7,10-11H2,1-5H3/b14-8+/t13-,15?/m0/s1
InChIKeySFQJWMQPZWMCGO-QPBBQNNASA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3S,6E)-8-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate with MolForge

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Related Compounds

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15-hydroxy-6Z,9Z,12Z,16E-octadecatetraenoic acid
CID 44222908
6(Z),9(Z),13(E)-12-HOTrE
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Cubensic acid
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3,7,11,15-Tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid
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2-[(1S,2R,3E,7E)-2-Hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
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Pbt-3
CID 11725338
2,3-Dihydrocineromycin B
CID 10803899
Trans-8-hydroxy-3-methyldodec-cis-6-en-4-olide
CID 101251214

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6E)-8-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate?
The IUPAC name of methyl (3S,6E)-8-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate (CID 162413372) is methyl (3S,6E)-8-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate.
What is the SMILES notation for methyl (3S,6E)-8-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate?
The canonical SMILES for methyl (3S,6E)-8-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate is COC(=O)C[C@@H](C)CC/C=C(\C)C(O)CC=C(C)C.
What is the InChIKey of methyl (3S,6E)-8-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate?
The InChIKey is SFQJWMQPZWMCGO-QPBBQNNASA-N. The full InChI is InChI=1S/C16H28O3/c1-12(2)9-10-15(17)14(4)8-6-7-13(3)11-16(18)19-5/h8-9,13,15,17H,6-7,10-11H2,1-5H3/b14-8+/t13-,15?/m0/s1.
What are the key properties of methyl (3S,6E)-8-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate?
methyl (3S,6E)-8-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate has a molecular weight of 268.40 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6E)-8-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate is sourced from PubChem (CID 162413372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).