(E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal

C21H30O2 — CID 12020737

IUPAC(E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal
SMILESCCCOc1cc2c(cc1/C(C)=C/C=O)C(C)(C)CCC2(C)C
InChIInChI=1S/C21H30O2/c1-7-12-23-19-14-18-17(13-16(19)15(2)8-11-22)20(3,4)9-10-21(18,5)6/h8,11,13-14H,7,9-10,12H2,1-6H3/b15-8+
InChIKeyPLRKLUBDNPSNCP-OVCLIPMQSA-N
MW314.47 g/mol
LogP5.43
Rot. Bonds5

About (E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal

(E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal (PubChem CID 12020737) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal.

Molecular Properties

Compound Name(E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal
PubChem CID12020737
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal
SMILESCCCOc1cc2c(cc1/C(C)=C/C=O)C(C)(C)CCC2(C)C
InChIInChI=1S/C21H30O2/c1-7-12-23-19-14-18-17(13-16(19)15(2)8-11-22)20(3,4)9-10-21(18,5)6/h8,11,13-14H,7,9-10,12H2,1-6H3/b15-8+
InChIKeyPLRKLUBDNPSNCP-OVCLIPMQSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enal
CID 10565161
(Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile
CID 10149664
(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)boronic acid
CID 22345469
(2E,4E,6Z)-7-[3-(5-hydroxypentoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid
CID 86754092
8-(1-aminoethoxyimino)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
CID 90957097
5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalene-2-carbonitrile
CID 67848234
5-(cyclopenten-1-yl)-3-methyl-2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)penta-2,4-dienoic acid
CID 57076071
7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 54366013
3-methyl-7-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]octa-2,4,6-trienoic acid
CID 57315797
(2E,4E)-3-methyl-6-[2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)cyclopropyl]hepta-2,4-dienoic acid
CID 152758160
ethyl 4-methyl-8-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoate
CID 54023820
2-fluoro-3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]pent-2-enal
CID 72647296

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal?
The IUPAC name of (E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal (CID 12020737) is (E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal.
What is the SMILES notation for (E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal?
The canonical SMILES for (E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal is CCCOc1cc2c(cc1/C(C)=C/C=O)C(C)(C)CCC2(C)C.
What is the InChIKey of (E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal?
The InChIKey is PLRKLUBDNPSNCP-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H30O2/c1-7-12-23-19-14-18-17(13-16(19)15(2)8-11-22)20(3,4)9-10-21(18,5)6/h8,11,13-14H,7,9-10,12H2,1-6H3/b15-8+.
What are the key properties of (E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal?
(E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal has a molecular weight of 314.47 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal is sourced from PubChem (CID 12020737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).