(3R,4S)-4-(chloromethyl)-2-methyl-2-phenylhex-5-en-3-ol

C14H19ClO — CID 102467586

IUPAC(3R,4S)-4-(chloromethyl)-2-methyl-2-phenylhex-5-en-3-ol
SMILESC=C[C@H](CCl)[C@@H](O)C(C)(C)c1ccccc1
InChIInChI=1S/C14H19ClO/c1-4-11(10-15)13(16)14(2,3)12-8-6-5-7-9-12/h4-9,11,13,16H,1,10H2,2-3H3/t11-,13-/m1/s1
InChIKeyCNPBRGBNUCZSQB-DGCLKSJQSA-N
MW238.76 g/mol
LogP3.37
Rot. Bonds5

About (3R,4S)-4-(chloromethyl)-2-methyl-2-phenylhex-5-en-3-ol

(3R,4S)-4-(chloromethyl)-2-methyl-2-phenylhex-5-en-3-ol (PubChem CID 102467586) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is (3R,4S)-4-(chloromethyl)-2-methyl-2-phenylhex-5-en-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(chloromethyl)-2-methyl-2-phenylhex-5-en-3-ol
PubChem CID102467586
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name(3R,4S)-4-(chloromethyl)-2-methyl-2-phenylhex-5-en-3-ol
SMILESC=C[C@H](CCl)[C@@H](O)C(C)(C)c1ccccc1
InChIInChI=1S/C14H19ClO/c1-4-11(10-15)13(16)14(2,3)12-8-6-5-7-9-12/h4-9,11,13,16H,1,10H2,2-3H3/t11-,13-/m1/s1
InChIKeyCNPBRGBNUCZSQB-DGCLKSJQSA-N
XLogP3.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(chloromethyl)-2-methyl-2-phenylhex-5-en-3-ol?
The IUPAC name of (3R,4S)-4-(chloromethyl)-2-methyl-2-phenylhex-5-en-3-ol (CID 102467586) is (3R,4S)-4-(chloromethyl)-2-methyl-2-phenylhex-5-en-3-ol.
What is the SMILES notation for (3R,4S)-4-(chloromethyl)-2-methyl-2-phenylhex-5-en-3-ol?
The canonical SMILES for (3R,4S)-4-(chloromethyl)-2-methyl-2-phenylhex-5-en-3-ol is C=C[C@H](CCl)[C@@H](O)C(C)(C)c1ccccc1.
What is the InChIKey of (3R,4S)-4-(chloromethyl)-2-methyl-2-phenylhex-5-en-3-ol?
The InChIKey is CNPBRGBNUCZSQB-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H19ClO/c1-4-11(10-15)13(16)14(2,3)12-8-6-5-7-9-12/h4-9,11,13,16H,1,10H2,2-3H3/t11-,13-/m1/s1.
What are the key properties of (3R,4S)-4-(chloromethyl)-2-methyl-2-phenylhex-5-en-3-ol?
(3R,4S)-4-(chloromethyl)-2-methyl-2-phenylhex-5-en-3-ol has a molecular weight of 238.76 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(chloromethyl)-2-methyl-2-phenylhex-5-en-3-ol is sourced from PubChem (CID 102467586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).