(E,2S)-2-(1-adamantyl)-4-phenylbut-3-en-1-ol

C20H26O — CID 59733595

IUPAC(E,2S)-2-(1-adamantyl)-4-phenylbut-3-en-1-ol
SMILESOC[C@@H](/C=C/c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26O/c21-14-19(7-6-15-4-2-1-3-5-15)20-11-16-8-17(12-20)10-18(9-16)13-20/h1-7,16-19,21H,8-14H2/b7-6+/t16?,17?,18?,19-,20?/m1/s1
InChIKeyVZFMBJCMKYDSOM-NYWREXIQSA-N
MW282.43 g/mol
LogP4.52
Rot. Bonds4

About (E,2S)-2-(1-adamantyl)-4-phenylbut-3-en-1-ol

(E,2S)-2-(1-adamantyl)-4-phenylbut-3-en-1-ol (PubChem CID 59733595) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is (E,2S)-2-(1-adamantyl)-4-phenylbut-3-en-1-ol.

Molecular Properties

Compound Name(E,2S)-2-(1-adamantyl)-4-phenylbut-3-en-1-ol
PubChem CID59733595
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name(E,2S)-2-(1-adamantyl)-4-phenylbut-3-en-1-ol
SMILESOC[C@@H](/C=C/c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26O/c21-14-19(7-6-15-4-2-1-3-5-15)20-11-16-8-17(12-20)10-18(9-16)13-20/h1-7,16-19,21H,8-14H2/b7-6+/t16?,17?,18?,19-,20?/m1/s1
InChIKeyVZFMBJCMKYDSOM-NYWREXIQSA-N
XLogP4.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-(1-adamantyl)-4-phenylbut-3-en-1-ol?
The IUPAC name of (E,2S)-2-(1-adamantyl)-4-phenylbut-3-en-1-ol (CID 59733595) is (E,2S)-2-(1-adamantyl)-4-phenylbut-3-en-1-ol.
What is the SMILES notation for (E,2S)-2-(1-adamantyl)-4-phenylbut-3-en-1-ol?
The canonical SMILES for (E,2S)-2-(1-adamantyl)-4-phenylbut-3-en-1-ol is OC[C@@H](/C=C/c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E,2S)-2-(1-adamantyl)-4-phenylbut-3-en-1-ol?
The InChIKey is VZFMBJCMKYDSOM-NYWREXIQSA-N. The full InChI is InChI=1S/C20H26O/c21-14-19(7-6-15-4-2-1-3-5-15)20-11-16-8-17(12-20)10-18(9-16)13-20/h1-7,16-19,21H,8-14H2/b7-6+/t16?,17?,18?,19-,20?/m1/s1.
What are the key properties of (E,2S)-2-(1-adamantyl)-4-phenylbut-3-en-1-ol?
(E,2S)-2-(1-adamantyl)-4-phenylbut-3-en-1-ol has a molecular weight of 282.43 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-(1-adamantyl)-4-phenylbut-3-en-1-ol is sourced from PubChem (CID 59733595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).