(2Z)-2-[(5R)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-[(Z)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohex-2-en-1-ylidene]acetic acid

C28H40O2 — CID 98554233

IUPAC(2Z)-2-[(5R)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-[(Z)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohex-2-en-1-ylidene]acetic acid
SMILESCC1=C(/C=C\C2=C/C(=C\C(=O)O)C[C@H](C3=C(C)CCCC3(C)C)C2)C(C)(C)CCC1
InChIInChI=1S/C28H40O2/c1-19-9-7-13-27(3,4)24(19)12-11-21-15-22(18-25(29)30)17-23(16-21)26-20(2)10-8-14-28(26,5)6/h11-12,15,18,23H,7-10,13-14,16-17H2,1-6H3,(H,29,30)/b12-11-,22-18+/t23-/m1/s1
InChIKeyOSJIOOWZMIEHAZ-GYUPKRNFSA-N
MW408.63 g/mol
LogP7.94
Rot. Bonds4

About (2Z)-2-[(5R)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-[(Z)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohex-2-en-1-ylidene]acetic acid

(2Z)-2-[(5R)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-[(Z)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohex-2-en-1-ylidene]acetic acid (PubChem CID 98554233) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is (2Z)-2-[(5R)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-[(Z)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohex-2-en-1-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[(5R)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-[(Z)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohex-2-en-1-ylidene]acetic acid
PubChem CID98554233
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name(2Z)-2-[(5R)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-[(Z)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohex-2-en-1-ylidene]acetic acid
SMILESCC1=C(/C=C\C2=C/C(=C\C(=O)O)C[C@H](C3=C(C)CCCC3(C)C)C2)C(C)(C)CCC1
InChIInChI=1S/C28H40O2/c1-19-9-7-13-27(3,4)24(19)12-11-21-15-22(18-25(29)30)17-23(16-21)26-20(2)10-8-14-28(26,5)6/h11-12,15,18,23H,7-10,13-14,16-17H2,1-6H3,(H,29,30)/b12-11-,22-18+/t23-/m1/s1
InChIKeyOSJIOOWZMIEHAZ-GYUPKRNFSA-N
XLogP7.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(5R)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-[(Z)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohex-2-en-1-ylidene]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5R)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-[(Z)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohex-2-en-1-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[(5R)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-[(Z)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohex-2-en-1-ylidene]acetic acid (CID 98554233) is (2Z)-2-[(5R)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-[(Z)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohex-2-en-1-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[(5R)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-[(Z)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohex-2-en-1-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[(5R)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-[(Z)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohex-2-en-1-ylidene]acetic acid is CC1=C(/C=C\C2=C/C(=C\C(=O)O)C[C@H](C3=C(C)CCCC3(C)C)C2)C(C)(C)CCC1.
What is the InChIKey of (2Z)-2-[(5R)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-[(Z)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohex-2-en-1-ylidene]acetic acid?
The InChIKey is OSJIOOWZMIEHAZ-GYUPKRNFSA-N. The full InChI is InChI=1S/C28H40O2/c1-19-9-7-13-27(3,4)24(19)12-11-21-15-22(18-25(29)30)17-23(16-21)26-20(2)10-8-14-28(26,5)6/h11-12,15,18,23H,7-10,13-14,16-17H2,1-6H3,(H,29,30)/b12-11-,22-18+/t23-/m1/s1.
What are the key properties of (2Z)-2-[(5R)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-[(Z)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohex-2-en-1-ylidene]acetic acid?
(2Z)-2-[(5R)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-[(Z)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohex-2-en-1-ylidene]acetic acid has a molecular weight of 408.63 g/mol, XLogP of 7.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5R)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-[(Z)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohex-2-en-1-ylidene]acetic acid is sourced from PubChem (CID 98554233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).