(2E,4E,6Z)-7-[3-(5-hydroxypentoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid

C28H40O4 — CID 86754092

IUPAC(2E,4E,6Z)-7-[3-(5-hydroxypentoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid
SMILESC/C(=C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1OCCCCCO)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H40O4/c1-20(17-26(30)31)11-10-12-21(2)22-18-23-24(28(5,6)14-13-27(23,3)4)19-25(22)32-16-9-7-8-15-29/h10-12,17-19,29H,7-9,13-16H2,1-6H3,(H,30,31)/b11-10+,20-17+,21-12-
InChIKeyGJWJBXMTBMFERZ-RZLPOJDTSA-N
MW440.62 g/mol
LogP6.57
Rot. Bonds10

About (2E,4E,6Z)-7-[3-(5-hydroxypentoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid

(2E,4E,6Z)-7-[3-(5-hydroxypentoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid (PubChem CID 86754092) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is (2E,4E,6Z)-7-[3-(5-hydroxypentoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6Z)-7-[3-(5-hydroxypentoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid
PubChem CID86754092
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name(2E,4E,6Z)-7-[3-(5-hydroxypentoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid
SMILESC/C(=C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1OCCCCCO)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H40O4/c1-20(17-26(30)31)11-10-12-21(2)22-18-23-24(28(5,6)14-13-27(23,3)4)19-25(22)32-16-9-7-8-15-29/h10-12,17-19,29H,7-9,13-16H2,1-6H3,(H,30,31)/b11-10+,20-17+,21-12-
InChIKeyGJWJBXMTBMFERZ-RZLPOJDTSA-N
XLogP6.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(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
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
(E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal
CID 12020737
(2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid
CID 88786097
(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
(2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 142517714
(2E,4E,6Z)-8,8,8-trifluoro-7-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 86594542
4-(2,5,7,7,10,10-hexamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
CID 158763857
(Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile
CID 10149664
(Z)-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enal
CID 10565161

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-7-[3-(5-hydroxypentoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (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) is (2E,4E,6Z)-7-[3-(5-hydroxypentoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6Z)-7-[3-(5-hydroxypentoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6Z)-7-[3-(5-hydroxypentoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid is C/C(=C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1OCCCCCO)C(C)(C)CCC2(C)C.
What is the InChIKey of (2E,4E,6Z)-7-[3-(5-hydroxypentoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid?
The InChIKey is GJWJBXMTBMFERZ-RZLPOJDTSA-N. The full InChI is InChI=1S/C28H40O4/c1-20(17-26(30)31)11-10-12-21(2)22-18-23-24(28(5,6)14-13-27(23,3)4)19-25(22)32-16-9-7-8-15-29/h10-12,17-19,29H,7-9,13-16H2,1-6H3,(H,30,31)/b11-10+,20-17+,21-12-.
What are the key properties of (2E,4E,6Z)-7-[3-(5-hydroxypentoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6Z)-7-[3-(5-hydroxypentoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid has a molecular weight of 440.62 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-7-[3-(5-hydroxypentoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 86754092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).