2-[[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]amino]propanoic acid

C21H31NO2 — CID 143027333

IUPAC2-[[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]amino]propanoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=N/C(C)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C21H31NO2/c1-15(9-7-11-17(3)22-18(4)20(23)24)12-13-19-16(2)10-8-14-21(19,5)6/h7,9,11-13,18H,8,10,14H2,1-6H3,(H,23,24)/b11-7+,13-12+,15-9+,22-17+
InChIKeyDGIMKMJUNBPYAP-FWSYVWDGSA-N
MW329.48 g/mol
LogP5.51
Rot. Bonds6

About 2-[[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]amino]propanoic acid

2-[[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]amino]propanoic acid (PubChem CID 143027333) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 2-[[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]amino]propanoic acid
PubChem CID143027333
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name2-[[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]amino]propanoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=N/C(C)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C21H31NO2/c1-15(9-7-11-17(3)22-18(4)20(23)24)12-13-19-16(2)10-8-14-21(19,5)6/h7,9,11-13,18H,8,10,14H2,1-6H3,(H,23,24)/b11-7+,13-12+,15-9+,22-17+
InChIKeyDGIMKMJUNBPYAP-FWSYVWDGSA-N
XLogP5.51
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.48
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E)-3,7,8,12-tetramethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-1,3,5,7,9,11,13-heptaenyl]cyclohexene
CID 102148044
2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]-3-methylbutanoic acid
CID 164913381
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
acetic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 173003609
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
(6Z)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CID 87583951
sodium;(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydride
CID 174585390
(2E,4Z,6Z,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 175557867

Frequently Asked Questions

What is the IUPAC name of 2-[[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]amino]propanoic acid?
The IUPAC name of 2-[[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]amino]propanoic acid (CID 143027333) is 2-[[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]amino]propanoic acid.
What is the SMILES notation for 2-[[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]amino]propanoic acid?
The canonical SMILES for 2-[[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]amino]propanoic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=N/C(C)C(=O)O)C(C)(C)CCC1.
What is the InChIKey of 2-[[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]amino]propanoic acid?
The InChIKey is DGIMKMJUNBPYAP-FWSYVWDGSA-N. The full InChI is InChI=1S/C21H31NO2/c1-15(9-7-11-17(3)22-18(4)20(23)24)12-13-19-16(2)10-8-14-21(19,5)6/h7,9,11-13,18H,8,10,14H2,1-6H3,(H,23,24)/b11-7+,13-12+,15-9+,22-17+.
What are the key properties of 2-[[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]amino]propanoic acid?
2-[[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]amino]propanoic acid has a molecular weight of 329.48 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]amino]propanoic acid is sourced from PubChem (CID 143027333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).