(2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid

C20H30O5 — CID 163107949

IUPAC(2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid
SMILESC/C(=C\CCC1=CC(O)OC1=O)CC/C=C(\C)CCC[C@@H](C)C(=O)O
InChIInChI=1S/C20H30O5/c1-14(9-5-11-16(3)19(22)23)7-4-8-15(2)10-6-12-17-13-18(21)25-20(17)24/h7,10,13,16,18,21H,4-6,8-9,11-12H2,1-3H3,(H,22,23)/b14-7+,15-10+/t16-,18?/m1/s1
InChIKeyCPMWPGTWVFIEII-MDSJIKRISA-N
MW350.46 g/mol
LogP4.13
Rot. Bonds11

About (2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid

(2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid (PubChem CID 163107949) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid.

Molecular Properties

Compound Name(2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid
PubChem CID163107949
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid
SMILESC/C(=C\CCC1=CC(O)OC1=O)CC/C=C(\C)CCC[C@@H](C)C(=O)O
InChIInChI=1S/C20H30O5/c1-14(9-5-11-16(3)19(22)23)7-4-8-15(2)10-6-12-17-13-18(21)25-20(17)24/h7,10,13,16,18,21H,4-6,8-9,11-12H2,1-3H3,(H,22,23)/b14-7+,15-10+/t16-,18?/m1/s1
InChIKeyCPMWPGTWVFIEII-MDSJIKRISA-N
XLogP4.13
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-(4,8-dimethylnona-3,7-dienyl)-2-hydroxy-2H-furan-5-one
CID 162932378
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
(5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
CID 129151560
(5E,10E)-2,6,10-trimethyltrideca-5,10-dienoic acid
CID 59229337
(E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid
CID 129151583
5-hydroxy-5-[(2R,6E,10E)-13-(2-methoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-3-methylfuran-2-one
CID 163108186
(2S)-2-[2,5-bis(hydroxymethyl)phenyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
CID 130314282
(2R)-2-[2,5-bis(hydroxymethyl)phenyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
CID 130314279
(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
CID 59271286
Se-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate
CID 10863194
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione
CID 118545521
2-methyl-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-6,10,18,22,26,30-hexaenyl)naphthalene-1,4-dione
CID 74413400

Frequently Asked Questions

What is the IUPAC name of (2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid?
The IUPAC name of (2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid (CID 163107949) is (2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid.
What is the SMILES notation for (2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid?
The canonical SMILES for (2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid is C/C(=C\CCC1=CC(O)OC1=O)CC/C=C(\C)CCC[C@@H](C)C(=O)O.
What is the InChIKey of (2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid?
The InChIKey is CPMWPGTWVFIEII-MDSJIKRISA-N. The full InChI is InChI=1S/C20H30O5/c1-14(9-5-11-16(3)19(22)23)7-4-8-15(2)10-6-12-17-13-18(21)25-20(17)24/h7,10,13,16,18,21H,4-6,8-9,11-12H2,1-3H3,(H,22,23)/b14-7+,15-10+/t16-,18?/m1/s1.
What are the key properties of (2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid?
(2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid has a molecular weight of 350.46 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid is sourced from PubChem (CID 163107949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).