2-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-3-hydroxybutanoic acid

C30H39NO5 — CID 154090560

IUPAC2-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-3-hydroxybutanoic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc(O)cc1C(C(=O)O)C(C)O
InChIInChI=1S/C30H39NO5/c1-19(12-14-25-21(3)11-8-16-30(25,5)6)9-7-10-20(2)17-27(34)31-26-15-13-23(33)18-24(26)28(22(4)32)29(35)36/h7,9-10,12-15,17-18,22,28,32-33H,8,11,16H2,1-6H3,(H,31,34)(H,35,36)
InChIKeyHEZUYRQRJGCLBY-UHFFFAOYSA-N
MW493.64 g/mol
LogP6.41
Rot. Bonds9

About 2-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-3-hydroxybutanoic acid

2-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-3-hydroxybutanoic acid (PubChem CID 154090560) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is 2-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-3-hydroxybutanoic acid
PubChem CID154090560
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Name2-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-3-hydroxybutanoic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc(O)cc1C(C(=O)O)C(C)O
InChIInChI=1S/C30H39NO5/c1-19(12-14-25-21(3)11-8-16-30(25,5)6)9-7-10-20(2)17-27(34)31-26-15-13-23(33)18-24(26)28(22(4)32)29(35)36/h7,9-10,12-15,17-18,22,28,32-33H,8,11,16H2,1-6H3,(H,31,34)(H,35,36)
InChIKeyHEZUYRQRJGCLBY-UHFFFAOYSA-N
XLogP6.41
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-3-hydroxybutanoic acid?
The IUPAC name of 2-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-3-hydroxybutanoic acid (CID 154090560) is 2-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-3-hydroxybutanoic acid is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc(O)cc1C(C(=O)O)C(C)O.
What is the InChIKey of 2-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-3-hydroxybutanoic acid?
The InChIKey is HEZUYRQRJGCLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO5/c1-19(12-14-25-21(3)11-8-16-30(25,5)6)9-7-10-20(2)17-27(34)31-26-15-13-23(33)18-24(26)28(22(4)32)29(35)36/h7,9-10,12-15,17-18,22,28,32-33H,8,11,16H2,1-6H3,(H,31,34)(H,35,36).
What are the key properties of 2-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-3-hydroxybutanoic acid?
2-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-3-hydroxybutanoic acid has a molecular weight of 493.64 g/mol, XLogP of 6.41, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-3-hydroxybutanoic acid is sourced from PubChem (CID 154090560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).