(2E,4E,6Z)-3,7-dimethyl-8-(7-methylnaphthalen-1-yl)octa-2,4,6-trienoic acid

C21H22O2 — CID 117072133

IUPAC(2E,4E,6Z)-3,7-dimethyl-8-(7-methylnaphthalen-1-yl)octa-2,4,6-trienoic acid
SMILESC/C(=C/C=C/C(C)=C/C(=O)O)Cc1cccc2ccc(C)cc12
InChIInChI=1S/C21H22O2/c1-15(6-4-7-16(2)14-21(22)23)12-19-9-5-8-18-11-10-17(3)13-20(18)19/h4-11,13-14H,12H2,1-3H3,(H,22,23)/b7-4+,15-6-,16-14+
InChIKeyKKKSGJQCQBYFEU-JJONVLJJSA-N
MW306.41 g/mol
LogP5.22
Rot. Bonds5

About (2E,4E,6Z)-3,7-dimethyl-8-(7-methylnaphthalen-1-yl)octa-2,4,6-trienoic acid

(2E,4E,6Z)-3,7-dimethyl-8-(7-methylnaphthalen-1-yl)octa-2,4,6-trienoic acid (PubChem CID 117072133) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2E,4E,6Z)-3,7-dimethyl-8-(7-methylnaphthalen-1-yl)octa-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6Z)-3,7-dimethyl-8-(7-methylnaphthalen-1-yl)octa-2,4,6-trienoic acid
PubChem CID117072133
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name(2E,4E,6Z)-3,7-dimethyl-8-(7-methylnaphthalen-1-yl)octa-2,4,6-trienoic acid
SMILESC/C(=C/C=C/C(C)=C/C(=O)O)Cc1cccc2ccc(C)cc12
InChIInChI=1S/C21H22O2/c1-15(6-4-7-16(2)14-21(22)23)12-19-9-5-8-18-11-10-17(3)13-20(18)19/h4-11,13-14H,12H2,1-3H3,(H,22,23)/b7-4+,15-6-,16-14+
InChIKeyKKKSGJQCQBYFEU-JJONVLJJSA-N
XLogP5.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.22
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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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-3,7-dimethyl-8-(7-methylnaphthalen-1-yl)octa-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6Z)-3,7-dimethyl-8-(7-methylnaphthalen-1-yl)octa-2,4,6-trienoic acid (CID 117072133) is (2E,4E,6Z)-3,7-dimethyl-8-(7-methylnaphthalen-1-yl)octa-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6Z)-3,7-dimethyl-8-(7-methylnaphthalen-1-yl)octa-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6Z)-3,7-dimethyl-8-(7-methylnaphthalen-1-yl)octa-2,4,6-trienoic acid is C/C(=C/C=C/C(C)=C/C(=O)O)Cc1cccc2ccc(C)cc12.
What is the InChIKey of (2E,4E,6Z)-3,7-dimethyl-8-(7-methylnaphthalen-1-yl)octa-2,4,6-trienoic acid?
The InChIKey is KKKSGJQCQBYFEU-JJONVLJJSA-N. The full InChI is InChI=1S/C21H22O2/c1-15(6-4-7-16(2)14-21(22)23)12-19-9-5-8-18-11-10-17(3)13-20(18)19/h4-11,13-14H,12H2,1-3H3,(H,22,23)/b7-4+,15-6-,16-14+.
What are the key properties of (2E,4E,6Z)-3,7-dimethyl-8-(7-methylnaphthalen-1-yl)octa-2,4,6-trienoic acid?
(2E,4E,6Z)-3,7-dimethyl-8-(7-methylnaphthalen-1-yl)octa-2,4,6-trienoic acid has a molecular weight of 306.41 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-3,7-dimethyl-8-(7-methylnaphthalen-1-yl)octa-2,4,6-trienoic acid is sourced from PubChem (CID 117072133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).