(6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-1-one

C21H28O3 — CID 129035977

IUPAC(6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-1-one
SMILESC=CCc1c(OC)cccc1C(=O)C#CCC[C@@H](O)CCCCC
InChIInChI=1S/C21H28O3/c1-4-6-7-12-17(22)13-8-9-15-20(23)18-14-10-16-21(24-3)19(18)11-5-2/h5,10,14,16-17,22H,2,4,6-8,11-13H2,1,3H3/t17-/m0/s1
InChIKeyPEKBJTLEXIMSCK-KRWDZBQOSA-N
MW328.45 g/mol
LogP4.33
Rot. Bonds10

About (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-1-one

(6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-1-one (PubChem CID 129035977) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-1-one.

Molecular Properties

Compound Name(6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-1-one
PubChem CID129035977
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-1-one
SMILESC=CCc1c(OC)cccc1C(=O)C#CCC[C@@H](O)CCCCC
InChIInChI=1S/C21H28O3/c1-4-6-7-12-17(22)13-8-9-15-20(23)18-14-10-16-21(24-3)19(18)11-5-2/h5,10,14,16-17,22H,2,4,6-8,11-13H2,1,3H3/t17-/m0/s1
InChIKeyPEKBJTLEXIMSCK-KRWDZBQOSA-N
XLogP4.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-1-one?
The IUPAC name of (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-1-one (CID 129035977) is (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-1-one.
What is the SMILES notation for (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-1-one?
The canonical SMILES for (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-1-one is C=CCc1c(OC)cccc1C(=O)C#CCC[C@@H](O)CCCCC.
What is the InChIKey of (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-1-one?
The InChIKey is PEKBJTLEXIMSCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28O3/c1-4-6-7-12-17(22)13-8-9-15-20(23)18-14-10-16-21(24-3)19(18)11-5-2/h5,10,14,16-17,22H,2,4,6-8,11-13H2,1,3H3/t17-/m0/s1.
What are the key properties of (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-1-one?
(6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-1-one has a molecular weight of 328.45 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-1-one is sourced from PubChem (CID 129035977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).