(2E,4E)-3,7-dimethyl-8-(3-methyl-2-propan-2-ylcyclohex-2-en-1-ylidene)octa-2,4,6-trienoic acid

C20H28O2 — CID 173469610

IUPAC(2E,4E)-3,7-dimethyl-8-(3-methyl-2-propan-2-ylcyclohex-2-en-1-ylidene)octa-2,4,6-trienoic acid
SMILESCC(=C/C=C/C(C)=C/C(=O)O)C=C1CCCC(C)=C1C(C)C
InChIInChI=1S/C20H28O2/c1-14(2)20-17(5)10-7-11-18(20)12-15(3)8-6-9-16(4)13-19(21)22/h6,8-9,12-14H,7,10-11H2,1-5H3,(H,21,22)/b9-6+,15-8?,16-13+,18-12?
InChIKeyBYHSFJNWVLBCIM-HNSVHDINSA-N
MW300.44 g/mol
LogP5.60
Rot. Bonds5

About (2E,4E)-3,7-dimethyl-8-(3-methyl-2-propan-2-ylcyclohex-2-en-1-ylidene)octa-2,4,6-trienoic acid

(2E,4E)-3,7-dimethyl-8-(3-methyl-2-propan-2-ylcyclohex-2-en-1-ylidene)octa-2,4,6-trienoic acid (PubChem CID 173469610) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (2E,4E)-3,7-dimethyl-8-(3-methyl-2-propan-2-ylcyclohex-2-en-1-ylidene)octa-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E)-3,7-dimethyl-8-(3-methyl-2-propan-2-ylcyclohex-2-en-1-ylidene)octa-2,4,6-trienoic acid
PubChem CID173469610
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(2E,4E)-3,7-dimethyl-8-(3-methyl-2-propan-2-ylcyclohex-2-en-1-ylidene)octa-2,4,6-trienoic acid
SMILESCC(=C/C=C/C(C)=C/C(=O)O)C=C1CCCC(C)=C1C(C)C
InChIInChI=1S/C20H28O2/c1-14(2)20-17(5)10-7-11-18(20)12-15(3)8-6-9-16(4)13-19(21)22/h6,8-9,12-14H,7,10-11H2,1-5H3,(H,21,22)/b9-6+,15-8?,16-13+,18-12?
InChIKeyBYHSFJNWVLBCIM-HNSVHDINSA-N
XLogP5.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2E,4E,6E,8E)-3,7-dimethyl-8-(3-methyl-2-propan-2-ylcyclohex-2-en-1-ylidene)octa-2,4,6-trienoic acid
CID 10086191
(2E,4E,6E,8E)-3,7-dimethyl-8-(8-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid
CID 11580392
(2E,4E,6E,8E)-8-[(6S)-2,6-dimethyl-7,7-dioxo-7λ6-thiabicyclo[4.2.0]oct-1-en-8-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid
CID 145154035
(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
(2E,4E,6E,8Z)-8-cyclohex-2-en-1-ylidene-3,7-dimethylocta-2,4,6-trienoic acid
CID 10490506
(2E,4E,6E,8E)-8-cyclohex-2-en-1-ylidene-3,7-dimethylocta-2,4,6-trienoic acid
CID 10681749
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,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CID 175479299
[(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium
CID 161084269
(2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(methylcarbamoylamino)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 122535785

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3,7-dimethyl-8-(3-methyl-2-propan-2-ylcyclohex-2-en-1-ylidene)octa-2,4,6-trienoic acid?
The IUPAC name of (2E,4E)-3,7-dimethyl-8-(3-methyl-2-propan-2-ylcyclohex-2-en-1-ylidene)octa-2,4,6-trienoic acid (CID 173469610) is (2E,4E)-3,7-dimethyl-8-(3-methyl-2-propan-2-ylcyclohex-2-en-1-ylidene)octa-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E)-3,7-dimethyl-8-(3-methyl-2-propan-2-ylcyclohex-2-en-1-ylidene)octa-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E)-3,7-dimethyl-8-(3-methyl-2-propan-2-ylcyclohex-2-en-1-ylidene)octa-2,4,6-trienoic acid is CC(=C/C=C/C(C)=C/C(=O)O)C=C1CCCC(C)=C1C(C)C.
What is the InChIKey of (2E,4E)-3,7-dimethyl-8-(3-methyl-2-propan-2-ylcyclohex-2-en-1-ylidene)octa-2,4,6-trienoic acid?
The InChIKey is BYHSFJNWVLBCIM-HNSVHDINSA-N. The full InChI is InChI=1S/C20H28O2/c1-14(2)20-17(5)10-7-11-18(20)12-15(3)8-6-9-16(4)13-19(21)22/h6,8-9,12-14H,7,10-11H2,1-5H3,(H,21,22)/b9-6+,15-8?,16-13+,18-12?.
What are the key properties of (2E,4E)-3,7-dimethyl-8-(3-methyl-2-propan-2-ylcyclohex-2-en-1-ylidene)octa-2,4,6-trienoic acid?
(2E,4E)-3,7-dimethyl-8-(3-methyl-2-propan-2-ylcyclohex-2-en-1-ylidene)octa-2,4,6-trienoic acid has a molecular weight of 300.44 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3,7-dimethyl-8-(3-methyl-2-propan-2-ylcyclohex-2-en-1-ylidene)octa-2,4,6-trienoic acid is sourced from PubChem (CID 173469610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).