(2S)-1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]pyrrolidine-2-carboxylic acid

C25H35NO3 — CID 91041217

IUPAC(2S)-1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C25H35NO3/c1-18(13-14-21-20(3)11-7-15-25(21,4)5)9-6-10-19(2)17-23(27)26-16-8-12-22(26)24(28)29/h6,9-10,13-14,17,22H,7-8,11-12,15-16H2,1-5H3,(H,28,29)/t22-/m0/s1
InChIKeyJWYCMHLVATXEMG-QFIPXVFZSA-N
MW397.56 g/mol
LogP5.59
Rot. Bonds6

About (2S)-1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]pyrrolidine-2-carboxylic acid (PubChem CID 91041217) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is (2S)-1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]pyrrolidine-2-carboxylic acid
PubChem CID91041217
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name(2S)-1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C25H35NO3/c1-18(13-14-21-20(3)11-7-15-25(21,4)5)9-6-10-19(2)17-23(27)26-16-8-12-22(26)24(28)29/h6,9-10,13-14,17,22H,7-8,11-12,15-16H2,1-5H3,(H,28,29)/t22-/m0/s1
InChIKeyJWYCMHLVATXEMG-QFIPXVFZSA-N
XLogP5.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2S)-1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]pyrrolidine-2-carboxylic acid (CID 91041217) is (2S)-1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]pyrrolidine-2-carboxylic acid is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JWYCMHLVATXEMG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H35NO3/c1-18(13-14-21-20(3)11-7-15-25(21,4)5)9-6-10-19(2)17-23(27)26-16-8-12-22(26)24(28)29/h6,9-10,13-14,17,22H,7-8,11-12,15-16H2,1-5H3,(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 397.56 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91041217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).