(E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid

C26H30O3 — CID 134482664

IUPAC(E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid
SMILESCC1CC2CC(C1)CC(C)(c1cc(-c3ccc(/C=C/C(=O)O)cc3)ccc1O)C2
InChIInChI=1S/C26H30O3/c1-17-11-19-13-20(12-17)16-26(2,15-19)23-14-22(8-9-24(23)27)21-6-3-18(4-7-21)5-10-25(28)29/h3-10,14,17,19-20,27H,11-13,15-16H2,1-2H3,(H,28,29)/b10-5+
InChIKeyVSHURJNVENYXJM-BJMVGYQFSA-N
MW390.52 g/mol
LogP6.26
Rot. Bonds4

About (E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid (PubChem CID 134482664) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is (E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid
PubChem CID134482664
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Name(E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid
SMILESCC1CC2CC(C1)CC(C)(c1cc(-c3ccc(/C=C/C(=O)O)cc3)ccc1O)C2
InChIInChI=1S/C26H30O3/c1-17-11-19-13-20(12-17)16-26(2,15-19)23-14-22(8-9-24(23)27)21-6-3-18(4-7-21)5-10-25(28)29/h3-10,14,17,19-20,27H,11-13,15-16H2,1-2H3,(H,28,29)/b10-5+
InChIKeyVSHURJNVENYXJM-BJMVGYQFSA-N
XLogP6.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid
CID 157237556
3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid
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5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid
CID 134394757
3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid
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(E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid
CID 10179244
(E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid
CID 153307898
3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid
CID 74064216
3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid
CID 155758933
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid
CID 164941172
(E)-3-[4-[4-hydroxy-3-[(3R)-3-pentyl-1-bicyclo[2.2.2]octanyl]phenyl]phenyl]prop-2-enoic acid
CID 44569053
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-azidophenyl]prop-2-enoic acid
CID 56946697
3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid (CID 134482664) is (E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid is CC1CC2CC(C1)CC(C)(c1cc(-c3ccc(/C=C/C(=O)O)cc3)ccc1O)C2.
What is the InChIKey of (E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid?
The InChIKey is VSHURJNVENYXJM-BJMVGYQFSA-N. The full InChI is InChI=1S/C26H30O3/c1-17-11-19-13-20(12-17)16-26(2,15-19)23-14-22(8-9-24(23)27)21-6-3-18(4-7-21)5-10-25(28)29/h3-10,14,17,19-20,27H,11-13,15-16H2,1-2H3,(H,28,29)/b10-5+.
What are the key properties of (E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid has a molecular weight of 390.52 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 134482664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).