(Z,4Z)-3-methyl-4-[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pent-2-enedioic acid

C21H28O4 — CID 6450847

IUPAC(Z,4Z)-3-methyl-4-[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pent-2-enedioic acid
SMILESCC1=C(/C=C/C(C)=C\C=C(C(=O)O)\C(C)=C/C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C21H28O4/c1-14(8-10-17(20(24)25)16(3)13-19(22)23)9-11-18-15(2)7-6-12-21(18,4)5/h8-11,13H,6-7,12H2,1-5H3,(H,22,23)(H,24,25)/b11-9+,14-8-,16-13-,17-10-
InChIKeyBGOMUHYKLNJWPG-HUWFGQLGSA-N
MW344.45 g/mol
LogP5.06
Rot. Bonds6

About (Z,4Z)-3-methyl-4-[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pent-2-enedioic acid

(Z,4Z)-3-methyl-4-[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pent-2-enedioic acid (PubChem CID 6450847) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (Z,4Z)-3-methyl-4-[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pent-2-enedioic acid.

Molecular Properties

Compound Name(Z,4Z)-3-methyl-4-[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pent-2-enedioic acid
PubChem CID6450847
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(Z,4Z)-3-methyl-4-[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pent-2-enedioic acid
SMILESCC1=C(/C=C/C(C)=C\C=C(C(=O)O)\C(C)=C/C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C21H28O4/c1-14(8-10-17(20(24)25)16(3)13-19(22)23)9-11-18-15(2)7-6-12-21(18,4)5/h8-11,13H,6-7,12H2,1-5H3,(H,22,23)(H,24,25)/b11-9+,14-8-,16-13-,17-10-
InChIKeyBGOMUHYKLNJWPG-HUWFGQLGSA-N
XLogP5.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z,4Z)-3-methyl-4-[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pent-2-enedioic acid with MolForge

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Related Compounds

(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
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
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,4E,6Z,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)-3-(tritritiomethyl)nona-2,4,6,8-tetraenoic acid
CID 10518761
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-5-tritionona-2,4,6,8-tetraenoic acid
CID 6913160
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
(6Z)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CID 87583951
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(2Z,4E,6E,8E)-3-(fluoromethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CID 88729791

Frequently Asked Questions

What is the IUPAC name of (Z,4Z)-3-methyl-4-[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pent-2-enedioic acid?
The IUPAC name of (Z,4Z)-3-methyl-4-[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pent-2-enedioic acid (CID 6450847) is (Z,4Z)-3-methyl-4-[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pent-2-enedioic acid.
What is the SMILES notation for (Z,4Z)-3-methyl-4-[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pent-2-enedioic acid?
The canonical SMILES for (Z,4Z)-3-methyl-4-[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pent-2-enedioic acid is CC1=C(/C=C/C(C)=C\C=C(C(=O)O)\C(C)=C/C(=O)O)C(C)(C)CCC1.
What is the InChIKey of (Z,4Z)-3-methyl-4-[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pent-2-enedioic acid?
The InChIKey is BGOMUHYKLNJWPG-HUWFGQLGSA-N. The full InChI is InChI=1S/C21H28O4/c1-14(8-10-17(20(24)25)16(3)13-19(22)23)9-11-18-15(2)7-6-12-21(18,4)5/h8-11,13H,6-7,12H2,1-5H3,(H,22,23)(H,24,25)/b11-9+,14-8-,16-13-,17-10-.
What are the key properties of (Z,4Z)-3-methyl-4-[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pent-2-enedioic acid?
(Z,4Z)-3-methyl-4-[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pent-2-enedioic acid has a molecular weight of 344.45 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4Z)-3-methyl-4-[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pent-2-enedioic acid is sourced from PubChem (CID 6450847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).