(2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid

C21H26O3 — CID 88786097

IUPAC(2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid
SMILESCOc1cc(/C(C)=C\C=C\C(C)=C\C(=O)O)cc2c1CCC2(C)C
InChIInChI=1S/C21H26O3/c1-14(11-20(22)23)7-6-8-15(2)16-12-18-17(19(13-16)24-5)9-10-21(18,3)4/h6-8,11-13H,9-10H2,1-5H3,(H,22,23)/b7-6+,14-11+,15-8-
InChIKeyKHOIDVDWBMQILZ-PTFWKOHESA-N
MW326.44 g/mol
LogP4.91
Rot. Bonds5

About (2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid

(2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid (PubChem CID 88786097) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid
PubChem CID88786097
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid
SMILESCOc1cc(/C(C)=C\C=C\C(C)=C\C(=O)O)cc2c1CCC2(C)C
InChIInChI=1S/C21H26O3/c1-14(11-20(22)23)7-6-8-15(2)16-12-18-17(19(13-16)24-5)9-10-21(18,3)4/h6-8,11-13H,9-10H2,1-5H3,(H,22,23)/b7-6+,14-11+,15-8-
InChIKeyKHOIDVDWBMQILZ-PTFWKOHESA-N
XLogP4.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid (CID 88786097) is (2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid is COc1cc(/C(C)=C\C=C\C(C)=C\C(=O)O)cc2c1CCC2(C)C.
What is the InChIKey of (2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid?
The InChIKey is KHOIDVDWBMQILZ-PTFWKOHESA-N. The full InChI is InChI=1S/C21H26O3/c1-14(11-20(22)23)7-6-8-15(2)16-12-18-17(19(13-16)24-5)9-10-21(18,3)4/h6-8,11-13H,9-10H2,1-5H3,(H,22,23)/b7-6+,14-11+,15-8-.
What are the key properties of (2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid has a molecular weight of 326.44 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 88786097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).