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

C24H36NO7P — CID 22451213

IUPAC2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phosphonooxybutanoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(C(=O)O)C(C)OP(=O)(O)O)C(C)(C)CCC1
InChIInChI=1S/C24H36NO7P/c1-16(12-13-20-18(3)11-8-14-24(20,5)6)9-7-10-17(2)15-21(26)25-22(23(27)28)19(4)32-33(29,30)31/h7,9-10,12-13,15,19,22H,8,11,14H2,1-6H3,(H,25,26)(H,27,28)(H2,29,30,31)/b10-7+,13-12+,16-9+,17-15+
InChIKeyVVGJHLTYYFDUTP-DXYSAURFSA-N
MW481.53 g/mol
LogP4.59
Rot. Bonds10

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

2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phosphonooxybutanoic acid (PubChem CID 22451213) has the molecular formula C24H36NO7P and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phosphonooxybutanoic acid.

Molecular Properties

Compound Name2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phosphonooxybutanoic acid
PubChem CID22451213
Molecular FormulaC24H36NO7P
Molecular Weight481.53 g/mol
Exact Mass481.22
IUPAC Name2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phosphonooxybutanoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(C(=O)O)C(C)OP(=O)(O)O)C(C)(C)CCC1
InChIInChI=1S/C24H36NO7P/c1-16(12-13-20-18(3)11-8-14-24(20,5)6)9-7-10-17(2)15-21(26)25-22(23(27)28)19(4)32-33(29,30)31/h7,9-10,12-13,15,19,22H,8,11,14H2,1-6H3,(H,25,26)(H,27,28)(H2,29,30,31)/b10-7+,13-12+,16-9+,17-15+
InChIKeyVVGJHLTYYFDUTP-DXYSAURFSA-N
XLogP4.59
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phosphonooxybutanoic acid?
The IUPAC name of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phosphonooxybutanoic acid (CID 22451213) is 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phosphonooxybutanoic acid.
What is the SMILES notation for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phosphonooxybutanoic acid?
The canonical SMILES for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phosphonooxybutanoic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(C(=O)O)C(C)OP(=O)(O)O)C(C)(C)CCC1.
What is the InChIKey of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phosphonooxybutanoic acid?
The InChIKey is VVGJHLTYYFDUTP-DXYSAURFSA-N. The full InChI is InChI=1S/C24H36NO7P/c1-16(12-13-20-18(3)11-8-14-24(20,5)6)9-7-10-17(2)15-21(26)25-22(23(27)28)19(4)32-33(29,30)31/h7,9-10,12-13,15,19,22H,8,11,14H2,1-6H3,(H,25,26)(H,27,28)(H2,29,30,31)/b10-7+,13-12+,16-9+,17-15+.
What are the key properties of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phosphonooxybutanoic acid?
2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phosphonooxybutanoic acid has a molecular weight of 481.53 g/mol, XLogP of 4.59, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phosphonooxybutanoic acid is sourced from PubChem (CID 22451213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).