ethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate

C23H30O3 — CID 88785211

IUPACethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(\C)C=CC=C(C)c1cc(OC)c2c(c1)C(C)(C)CC2
InChIInChI=1S/C23H30O3/c1-7-26-22(24)13-16(2)9-8-10-17(3)18-14-20-19(21(15-18)25-6)11-12-23(20,4)5/h8-10,13-15H,7,11-12H2,1-6H3/b9-8?,16-13+,17-10?
InChIKeyJJTHTRAUDXDIEE-UKTWAAPDSA-N
MW354.49 g/mol
LogP5.39
Rot. Bonds6

About ethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate

ethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate (PubChem CID 88785211) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is ethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate
PubChem CID88785211
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Nameethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(\C)C=CC=C(C)c1cc(OC)c2c(c1)C(C)(C)CC2
InChIInChI=1S/C23H30O3/c1-7-26-22(24)13-16(2)9-8-10-17(3)18-14-20-19(21(15-18)25-6)11-12-23(20,4)5/h8-10,13-15H,7,11-12H2,1-6H3/b9-8?,16-13+,17-10?
InChIKeyJJTHTRAUDXDIEE-UKTWAAPDSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate with MolForge

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Related Compounds

(2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid
CID 88786097
ethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate
CID 54436112
ethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate
CID 88629687
ethyl (2E,4E,6Z)-7-(4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl)-3-methylocta-2,4,6-trienoate
CID 10593278
7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 54366013
ethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate
CID 10852751
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(914C)nona-2,4,6,8-tetraenoate
CID 10568449
ethyl 3-methyl-7-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)octa-2,4,6-trienoate
CID 54309941
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,3-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10853756
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate
CID 6507142
ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54306850
ethyl (2E,4E,6Z,8E)-9-(4,5-dideuterio-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 10088042

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate?
The IUPAC name of ethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate (CID 88785211) is ethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate is CCOC(=O)/C=C(\C)C=CC=C(C)c1cc(OC)c2c(c1)C(C)(C)CC2.
What is the InChIKey of ethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate?
The InChIKey is JJTHTRAUDXDIEE-UKTWAAPDSA-N. The full InChI is InChI=1S/C23H30O3/c1-7-26-22(24)13-16(2)9-8-10-17(3)18-14-20-19(21(15-18)25-6)11-12-23(20,4)5/h8-10,13-15H,7,11-12H2,1-6H3/b9-8?,16-13+,17-10?.
What are the key properties of ethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate?
ethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate has a molecular weight of 354.49 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate is sourced from PubChem (CID 88785211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).