3-[(3R,4R)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-4-yl]phenol

C19H29NO — CID 10356728

IUPAC3-[(3R,4R)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-4-yl]phenol
SMILESC=C(C)CCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C19H29NO/c1-15(2)7-6-11-20-12-10-19(4,16(3)14-20)17-8-5-9-18(21)13-17/h5,8-9,13,16,21H,1,6-7,10-12,14H2,2-4H3/t16-,19+/m0/s1
InChIKeyZUDHJLYIFCXWCE-QFBILLFUSA-N
MW287.45 g/mol
LogP4.35
Rot. Bonds5

About 3-[(3R,4R)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-4-yl]phenol

3-[(3R,4R)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-4-yl]phenol (PubChem CID 10356728) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is 3-[(3R,4R)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[(3R,4R)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-4-yl]phenol
PubChem CID10356728
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name3-[(3R,4R)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-4-yl]phenol
SMILESC=C(C)CCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C19H29NO/c1-15(2)7-6-11-20-12-10-19(4,16(3)14-20)17-8-5-9-18(21)13-17/h5,8-9,13,16,21H,1,6-7,10-12,14H2,2-4H3/t16-,19+/m0/s1
InChIKeyZUDHJLYIFCXWCE-QFBILLFUSA-N
XLogP4.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-4-yl]phenol?
The IUPAC name of 3-[(3R,4R)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-4-yl]phenol (CID 10356728) is 3-[(3R,4R)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-4-yl]phenol.
What is the SMILES notation for 3-[(3R,4R)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-4-yl]phenol?
The canonical SMILES for 3-[(3R,4R)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-4-yl]phenol is C=C(C)CCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1.
What is the InChIKey of 3-[(3R,4R)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-4-yl]phenol?
The InChIKey is ZUDHJLYIFCXWCE-QFBILLFUSA-N. The full InChI is InChI=1S/C19H29NO/c1-15(2)7-6-11-20-12-10-19(4,16(3)14-20)17-8-5-9-18(21)13-17/h5,8-9,13,16,21H,1,6-7,10-12,14H2,2-4H3/t16-,19+/m0/s1.
What are the key properties of 3-[(3R,4R)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-4-yl]phenol?
3-[(3R,4R)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-4-yl]phenol has a molecular weight of 287.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-4-yl]phenol is sourced from PubChem (CID 10356728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).