(Z)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid

C28H36O4 — CID 97103339

IUPAC(Z)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid
SMILESCCCCCOc1cc2c(cc1-c1cc(/C=C\C(=O)O)ccc1O)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H36O4/c1-6-7-8-15-32-25-18-23-22(27(2,3)13-14-28(23,4)5)17-21(25)20-16-19(9-11-24(20)29)10-12-26(30)31/h9-12,16-18,29H,6-8,13-15H2,1-5H3,(H,30,31)/b12-10-
InChIKeyAPJSHECCIRQQDV-BENRWUELSA-N
MW436.59 g/mol
LogP7.07
Rot. Bonds8

About (Z)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid

(Z)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid (PubChem CID 97103339) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is (Z)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid
PubChem CID97103339
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Name(Z)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid
SMILESCCCCCOc1cc2c(cc1-c1cc(/C=C\C(=O)O)ccc1O)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H36O4/c1-6-7-8-15-32-25-18-23-22(27(2,3)13-14-28(23,4)5)17-21(25)20-16-19(9-11-24(20)29)10-12-26(30)31/h9-12,16-18,29H,6-8,13-15H2,1-5H3,(H,30,31)/b12-10-
InChIKeyAPJSHECCIRQQDV-BENRWUELSA-N
XLogP7.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 57.07
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'}

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Related Compounds

3-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid
CID 54251310
(E)-3-[4-methoxy-3-[5,5,8,8-tetramethyl-3-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid
CID 22345430
3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid
CID 54533769
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
CID 82152619
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 22024909
(E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]prop-2-enoic acid
CID 71503444
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-hydroxy-3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoic acid
CID 70183794

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid (CID 97103339) is (Z)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid is CCCCCOc1cc2c(cc1-c1cc(/C=C\C(=O)O)ccc1O)C(C)(C)CCC2(C)C.
What is the InChIKey of (Z)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is APJSHECCIRQQDV-BENRWUELSA-N. The full InChI is InChI=1S/C28H36O4/c1-6-7-8-15-32-25-18-23-22(27(2,3)13-14-28(23,4)5)17-21(25)20-16-19(9-11-24(20)29)10-12-26(30)31/h9-12,16-18,29H,6-8,13-15H2,1-5H3,(H,30,31)/b12-10-.
What are the key properties of (Z)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid?
(Z)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 436.59 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 97103339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).