(Z)-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enal

C19H26O2 — CID 10565161

IUPAC(Z)-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enal
SMILESCOc1cc2c(cc1/C(C)=C\C=O)C(C)(C)CCC2(C)C
InChIInChI=1S/C19H26O2/c1-13(7-10-20)14-11-15-16(12-17(14)21-6)19(4,5)9-8-18(15,2)3/h7,10-12H,8-9H2,1-6H3/b13-7-
InChIKeyPYQKCMDIMBFIKY-QPEQYQDCSA-N
MW286.42 g/mol
LogP4.65
Rot. Bonds3

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

(Z)-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enal (PubChem CID 10565161) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (Z)-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enal.

Molecular Properties

Compound Name(Z)-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enal
PubChem CID10565161
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name(Z)-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enal
SMILESCOc1cc2c(cc1/C(C)=C\C=O)C(C)(C)CCC2(C)C
InChIInChI=1S/C19H26O2/c1-13(7-10-20)14-11-15-16(12-17(14)21-6)19(4,5)9-8-18(15,2)3/h7,10-12H,8-9H2,1-6H3/b13-7-
InChIKeyPYQKCMDIMBFIKY-QPEQYQDCSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.65
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

(E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal
CID 12020737
7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 54366013
1-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone
CID 3017916
(2E,4E,6E)-7-(7-methoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid;molecular iodine
CID 54498353
3-(2-methoxyphenyl)but-2-enal
CID 74217531
(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
3-[3-[(4-methoxyphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]but-2-enenitrile
CID 54005614
(Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile
CID 10149664
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
(4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid
CID 173246585
2-fluoro-3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]pent-2-enal
CID 72647296
(2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid
CID 88786097

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enal?
The IUPAC name of (Z)-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enal (CID 10565161) is (Z)-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enal.
What is the SMILES notation for (Z)-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enal?
The canonical SMILES for (Z)-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enal is COc1cc2c(cc1/C(C)=C\C=O)C(C)(C)CCC2(C)C.
What is the InChIKey of (Z)-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enal?
The InChIKey is PYQKCMDIMBFIKY-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H26O2/c1-13(7-10-20)14-11-15-16(12-17(14)21-6)19(4,5)9-8-18(15,2)3/h7,10-12H,8-9H2,1-6H3/b13-7-.
What are the key properties of (Z)-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enal?
(Z)-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enal has a molecular weight of 286.42 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enal is sourced from PubChem (CID 10565161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).