methyl (3S,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate

C16H28O3 — CID 162413241

IUPACmethyl (3S,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate
SMILESCOC(=O)C[C@@H](C)CC/C=C(\C)CC/C=C(\C)CO
InChIInChI=1S/C16H28O3/c1-13(8-6-10-15(3)12-17)7-5-9-14(2)11-16(18)19-4/h7,10,14,17H,5-6,8-9,11-12H2,1-4H3/b13-7+,15-10+/t14-/m0/s1
InChIKeyVWXPADYCTHGTGK-MNNUHKGNSA-N
MW268.40 g/mol
LogP3.63
Rot. Bonds9

About methyl (3S,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate

methyl (3S,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate (PubChem CID 162413241) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is methyl (3S,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate.

Molecular Properties

Compound Namemethyl (3S,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate
PubChem CID162413241
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Namemethyl (3S,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate
SMILESCOC(=O)C[C@@H](C)CC/C=C(\C)CC/C=C(\C)CO
InChIInChI=1S/C16H28O3/c1-13(8-6-10-15(3)12-17)7-5-9-14(2)11-16(18)19-4/h7,10,14,17H,5-6,8-9,11-12H2,1-4H3/b13-7+,15-10+/t14-/m0/s1
InChIKeyVWXPADYCTHGTGK-MNNUHKGNSA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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,10E)-12-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate with MolForge

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Related Compounds

Citronellic acid
CID 10402
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
(R)-(+)-citronellic acid
CID 6999957
(S)-(-)-Citronellic acid
CID 6999955
(E)-3,7,11-trimethyl-6,10-dodecadienoic acid
CID 10105638
(2E,6R)-8-hydroxy-2,6-dimethyl-2-octenoic acid
CID 10352414
Pbt-3
CID 11725338
2,6R-Dimethyl-2E-octen-1,8-dioic acid
CID 56935840
(3S,5S)-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one
CID 130876180
Vibralactone G
CID 139587656
(2S,6Z,10E)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid
CID 162918538
Plaunotol M-5
CID 6438601

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate?
The IUPAC name of methyl (3S,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate (CID 162413241) is methyl (3S,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate.
What is the SMILES notation for methyl (3S,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate?
The canonical SMILES for methyl (3S,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate is COC(=O)C[C@@H](C)CC/C=C(\C)CC/C=C(\C)CO.
What is the InChIKey of methyl (3S,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate?
The InChIKey is VWXPADYCTHGTGK-MNNUHKGNSA-N. The full InChI is InChI=1S/C16H28O3/c1-13(8-6-10-15(3)12-17)7-5-9-14(2)11-16(18)19-4/h7,10,14,17H,5-6,8-9,11-12H2,1-4H3/b13-7+,15-10+/t14-/m0/s1.
What are the key properties of methyl (3S,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate?
methyl (3S,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate has a molecular weight of 268.40 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate is sourced from PubChem (CID 162413241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).