(4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one

C19H28O2 — CID 160834749

IUPAC(4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one
SMILESC=CCOc1ccc(C[C@H](CC(C)C)C(=O)C(C)C)cc1
InChIInChI=1S/C19H28O2/c1-6-11-21-18-9-7-16(8-10-18)13-17(12-14(2)3)19(20)15(4)5/h6-10,14-15,17H,1,11-13H2,2-5H3/t17-/m0/s1
InChIKeyNSSZMZLPHBNKBG-KRWDZBQOSA-N
MW288.43 g/mol
LogP4.68
Rot. Bonds9

About (4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one

(4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one (PubChem CID 160834749) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one.

Molecular Properties

Compound Name(4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one
PubChem CID160834749
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one
SMILESC=CCOc1ccc(C[C@H](CC(C)C)C(=O)C(C)C)cc1
InChIInChI=1S/C19H28O2/c1-6-11-21-18-9-7-16(8-10-18)13-17(12-14(2)3)19(20)15(4)5/h6-10,14-15,17H,1,11-13H2,2-5H3/t17-/m0/s1
InChIKeyNSSZMZLPHBNKBG-KRWDZBQOSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one
CID 170070468
N-ethyl-1-(4-prop-2-enoxyphenyl)propan-2-amine
CID 115494903
methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate
CID 155749289
hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride
CID 66847088
2-(4-prop-2-enoxyphenyl)acetyl chloride
CID 22625448
2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid
CID 155436628
tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
N,N-dimethyl-2-[(4-prop-2-enoxyphenyl)methylamino]propanamide
CID 43573850
2-methyl-N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]propanamide
CID 28651449
N'-[2-[4-(2-methylpropyl)phenyl]propanoyl]-4-prop-2-enoxybenzohydrazide
CID 54782181
methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate
CID 90105650
methyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate
CID 102183908

Frequently Asked Questions

What is the IUPAC name of (4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one?
The IUPAC name of (4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one (CID 160834749) is (4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one.
What is the SMILES notation for (4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one?
The canonical SMILES for (4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one is C=CCOc1ccc(C[C@H](CC(C)C)C(=O)C(C)C)cc1.
What is the InChIKey of (4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one?
The InChIKey is NSSZMZLPHBNKBG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28O2/c1-6-11-21-18-9-7-16(8-10-18)13-17(12-14(2)3)19(20)15(4)5/h6-10,14-15,17H,1,11-13H2,2-5H3/t17-/m0/s1.
What are the key properties of (4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one?
(4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one has a molecular weight of 288.43 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one is sourced from PubChem (CID 160834749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).