(2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid

C20H30O5 — CID 163184467

IUPAC(2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid
SMILESC/C(=C/CC/C(C)=C\CC/C(=C\CC/C(C)=C\C(=O)O)C(=O)O)CO
InChIInChI=1S/C20H30O5/c1-15(7-4-10-17(3)14-21)8-5-11-18(20(24)25)12-6-9-16(2)13-19(22)23/h8,10,12-13,21H,4-7,9,11,14H2,1-3H3,(H,22,23)(H,24,25)/b15-8-,16-13-,17-10-,18-12+
InChIKeyFGJWXLZRPBWZLH-NHJMLNGISA-N
MW350.46 g/mol
LogP4.25
Rot. Bonds12

About (2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid

(2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid (PubChem CID 163184467) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid.

Molecular Properties

Compound Name(2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid
PubChem CID163184467
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid
SMILESC/C(=C/CC/C(C)=C\CC/C(=C\CC/C(C)=C\C(=O)O)C(=O)O)CO
InChIInChI=1S/C20H30O5/c1-15(7-4-10-17(3)14-21)8-5-11-18(20(24)25)12-6-9-16(2)13-19(22)23/h8,10,12-13,21H,4-7,9,11,14H2,1-3H3,(H,22,23)(H,24,25)/b15-8-,16-13-,17-10-,18-12+
InChIKeyFGJWXLZRPBWZLH-NHJMLNGISA-N
XLogP4.25
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid with MolForge

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Related Compounds

(2E,6E)-6-methyl-2-(4-methylpent-3-enyl)-10-oxoundeca-2,6-dienoic acid
CID 16655283
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
(2E,6E,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenoic acid
CID 172767387
(2E)-3,7-dimethylnona-2,6-dienoic acid
CID 170842129
10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid
CID 162814763
3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid
CID 54551052
3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 175832885
4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid
CID 160780461
(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid
CID 15825764
(2Z,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid
CID 156580639
(2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid
CID 131839736
(2E)-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid
CID 173398682

Frequently Asked Questions

What is the IUPAC name of (2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid?
The IUPAC name of (2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid (CID 163184467) is (2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid.
What is the SMILES notation for (2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid?
The canonical SMILES for (2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid is C/C(=C/CC/C(C)=C\CC/C(=C\CC/C(C)=C\C(=O)O)C(=O)O)CO.
What is the InChIKey of (2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid?
The InChIKey is FGJWXLZRPBWZLH-NHJMLNGISA-N. The full InChI is InChI=1S/C20H30O5/c1-15(7-4-10-17(3)14-21)8-5-11-18(20(24)25)12-6-9-16(2)13-19(22)23/h8,10,12-13,21H,4-7,9,11,14H2,1-3H3,(H,22,23)(H,24,25)/b15-8-,16-13-,17-10-,18-12+.
What are the key properties of (2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid?
(2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid has a molecular weight of 350.46 g/mol, XLogP of 4.25, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid is sourced from PubChem (CID 163184467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).