2-adamantyl 2-methylprop-2-enoate;4-[4-(4-propan-2-ylphenyl)buta-1,3-dienyl]phenol

C33H40O3 — CID 87835670

IUPAC2-adamantyl 2-methylprop-2-enoate;4-[4-(4-propan-2-ylphenyl)buta-1,3-dienyl]phenol
SMILESC=C(C)C(=O)OC1C2CC3CC(C2)CC1C3.CC(C)c1ccc(C=CC=Cc2ccc(O)cc2)cc1
InChIInChI=1S/C19H20O.C14H20O2/c1-15(2)18-11-7-16(8-12-18)5-3-4-6-17-9-13-19(20)14-10-17;1-8(2)14(15)16-13-11-4-9-3-10(6-11)7-12(13)5-9/h3-15,20H,1-2H3;9-13H,1,3-7H2,2H3
InChIKeyMIYPVXUDQLYRSN-UHFFFAOYSA-N
MW484.68 g/mol
LogP8.17
Rot. Bonds6

About 2-adamantyl 2-methylprop-2-enoate;4-[4-(4-propan-2-ylphenyl)buta-1,3-dienyl]phenol

2-adamantyl 2-methylprop-2-enoate;4-[4-(4-propan-2-ylphenyl)buta-1,3-dienyl]phenol (PubChem CID 87835670) has the molecular formula C33H40O3 and a molecular weight of 484.68 g/mol. Its IUPAC name is 2-adamantyl 2-methylprop-2-enoate;4-[4-(4-propan-2-ylphenyl)buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name2-adamantyl 2-methylprop-2-enoate;4-[4-(4-propan-2-ylphenyl)buta-1,3-dienyl]phenol
PubChem CID87835670
Molecular FormulaC33H40O3
Molecular Weight484.68 g/mol
Exact Mass484.30
IUPAC Name2-adamantyl 2-methylprop-2-enoate;4-[4-(4-propan-2-ylphenyl)buta-1,3-dienyl]phenol
SMILESC=C(C)C(=O)OC1C2CC3CC(C2)CC1C3.CC(C)c1ccc(C=CC=Cc2ccc(O)cc2)cc1
InChIInChI=1S/C19H20O.C14H20O2/c1-15(2)18-11-7-16(8-12-18)5-3-4-6-17-9-13-19(20)14-10-17;1-8(2)14(15)16-13-11-4-9-3-10(6-11)7-12(13)5-9/h3-15,20H,1-2H3;9-13H,1,3-7H2,2H3
InChIKeyMIYPVXUDQLYRSN-UHFFFAOYSA-N
XLogP8.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 2-methylprop-2-enoate;4-[4-(4-propan-2-ylphenyl)buta-1,3-dienyl]phenol?
The IUPAC name of 2-adamantyl 2-methylprop-2-enoate;4-[4-(4-propan-2-ylphenyl)buta-1,3-dienyl]phenol (CID 87835670) is 2-adamantyl 2-methylprop-2-enoate;4-[4-(4-propan-2-ylphenyl)buta-1,3-dienyl]phenol.
What is the SMILES notation for 2-adamantyl 2-methylprop-2-enoate;4-[4-(4-propan-2-ylphenyl)buta-1,3-dienyl]phenol?
The canonical SMILES for 2-adamantyl 2-methylprop-2-enoate;4-[4-(4-propan-2-ylphenyl)buta-1,3-dienyl]phenol is C=C(C)C(=O)OC1C2CC3CC(C2)CC1C3.CC(C)c1ccc(C=CC=Cc2ccc(O)cc2)cc1.
What is the InChIKey of 2-adamantyl 2-methylprop-2-enoate;4-[4-(4-propan-2-ylphenyl)buta-1,3-dienyl]phenol?
The InChIKey is MIYPVXUDQLYRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O.C14H20O2/c1-15(2)18-11-7-16(8-12-18)5-3-4-6-17-9-13-19(20)14-10-17;1-8(2)14(15)16-13-11-4-9-3-10(6-11)7-12(13)5-9/h3-15,20H,1-2H3;9-13H,1,3-7H2,2H3.
What are the key properties of 2-adamantyl 2-methylprop-2-enoate;4-[4-(4-propan-2-ylphenyl)buta-1,3-dienyl]phenol?
2-adamantyl 2-methylprop-2-enoate;4-[4-(4-propan-2-ylphenyl)buta-1,3-dienyl]phenol has a molecular weight of 484.68 g/mol, XLogP of 8.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 2-methylprop-2-enoate;4-[4-(4-propan-2-ylphenyl)buta-1,3-dienyl]phenol is sourced from PubChem (CID 87835670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).