(3R,4E,7Z,9R)-3,5,7,9-tetramethylhexadeca-4,7-dienoic acid

C20H36O2 — CID 177133542

IUPAC(3R,4E,7Z,9R)-3,5,7,9-tetramethylhexadeca-4,7-dienoic acid
SMILESCCCCCCC[C@@H](C)/C=C(/C)C/C(C)=C/[C@H](C)CC(=O)O
InChIInChI=1S/C20H36O2/c1-6-7-8-9-10-11-16(2)12-17(3)13-18(4)14-19(5)15-20(21)22/h12,14,16,19H,6-11,13,15H2,1-5H3,(H,21,22)/b17-12-,18-14+/t16-,19+/m1/s1
InChIKeySQQFNKUASYVYKI-HHOOVOKUSA-N
MW308.51 g/mol
LogP6.38
Rot. Bonds12

About (3R,4E,7Z,9R)-3,5,7,9-tetramethylhexadeca-4,7-dienoic acid

(3R,4E,7Z,9R)-3,5,7,9-tetramethylhexadeca-4,7-dienoic acid (PubChem CID 177133542) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (3R,4E,7Z,9R)-3,5,7,9-tetramethylhexadeca-4,7-dienoic acid.

Molecular Properties

Compound Name(3R,4E,7Z,9R)-3,5,7,9-tetramethylhexadeca-4,7-dienoic acid
PubChem CID177133542
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(3R,4E,7Z,9R)-3,5,7,9-tetramethylhexadeca-4,7-dienoic acid
SMILESCCCCCCC[C@@H](C)/C=C(/C)C/C(C)=C/[C@H](C)CC(=O)O
InChIInChI=1S/C20H36O2/c1-6-7-8-9-10-11-16(2)12-17(3)13-18(4)14-19(5)15-20(21)22/h12,14,16,19H,6-11,13,15H2,1-5H3,(H,21,22)/b17-12-,18-14+/t16-,19+/m1/s1
InChIKeySQQFNKUASYVYKI-HHOOVOKUSA-N
XLogP6.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(7S,8E,11Z,13S)-7,9,11,13-tetramethyloctadeca-8,11-dienoic acid
CID 176732810
(5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid
CID 176732801
(9R,10E,13Z)-9,11,13-trimethyloctadeca-10,13-dienoic acid
CID 176732811
(E)-3,5-dimethyloct-4-enoic acid
CID 155169082
(E)-2-acetyl-4-methyltridec-2-enoic acid
CID 134540683
2,4-dimethyldec-2-ene
CID 522542
3-methylnonadecanoic acid
CID 13392624
(3S)-3-methylhexadecanoic acid
CID 54227409
3,4-dihydroxypentadecanoic acid
CID 22348655
3-(heptanoylamino)butanoic acid
CID 43360958
(3S)-3-acetamidononanoic acid
CID 2195186
3-methyloctanoic acid
CID 5312327

Frequently Asked Questions

What is the IUPAC name of (3R,4E,7Z,9R)-3,5,7,9-tetramethylhexadeca-4,7-dienoic acid?
The IUPAC name of (3R,4E,7Z,9R)-3,5,7,9-tetramethylhexadeca-4,7-dienoic acid (CID 177133542) is (3R,4E,7Z,9R)-3,5,7,9-tetramethylhexadeca-4,7-dienoic acid.
What is the SMILES notation for (3R,4E,7Z,9R)-3,5,7,9-tetramethylhexadeca-4,7-dienoic acid?
The canonical SMILES for (3R,4E,7Z,9R)-3,5,7,9-tetramethylhexadeca-4,7-dienoic acid is CCCCCCC[C@@H](C)/C=C(/C)C/C(C)=C/[C@H](C)CC(=O)O.
What is the InChIKey of (3R,4E,7Z,9R)-3,5,7,9-tetramethylhexadeca-4,7-dienoic acid?
The InChIKey is SQQFNKUASYVYKI-HHOOVOKUSA-N. The full InChI is InChI=1S/C20H36O2/c1-6-7-8-9-10-11-16(2)12-17(3)13-18(4)14-19(5)15-20(21)22/h12,14,16,19H,6-11,13,15H2,1-5H3,(H,21,22)/b17-12-,18-14+/t16-,19+/m1/s1.
What are the key properties of (3R,4E,7Z,9R)-3,5,7,9-tetramethylhexadeca-4,7-dienoic acid?
(3R,4E,7Z,9R)-3,5,7,9-tetramethylhexadeca-4,7-dienoic acid has a molecular weight of 308.51 g/mol, XLogP of 6.38, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E,7Z,9R)-3,5,7,9-tetramethylhexadeca-4,7-dienoic acid is sourced from PubChem (CID 177133542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).