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

C26H36O4 — CID 10158612

IUPAC(6S)-1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-yn-1-one
SMILESC=CCc1c(OC)cccc1C(=O)C#CCC[C@H](CCCCC)OC1CCCCO1
InChIInChI=1S/C26H36O4/c1-4-6-7-14-21(30-26-19-10-11-20-29-26)15-8-9-17-24(27)22-16-12-18-25(28-3)23(22)13-5-2/h5,12,16,18,21,26H,2,4,6-8,10-11,13-15,19-20H2,1,3H3/t21-,26?/m0/s1
InChIKeyLRCQZHRKIMQOBX-GVNKFJBHSA-N
MW412.57 g/mol
LogP5.88
Rot. Bonds12

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

(6S)-1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-yn-1-one (PubChem CID 10158612) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is (6S)-1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-yn-1-one.

Molecular Properties

Compound Name(6S)-1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-yn-1-one
PubChem CID10158612
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name(6S)-1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-yn-1-one
SMILESC=CCc1c(OC)cccc1C(=O)C#CCC[C@H](CCCCC)OC1CCCCO1
InChIInChI=1S/C26H36O4/c1-4-6-7-14-21(30-26-19-10-11-20-29-26)15-8-9-17-24(27)22-16-12-18-25(28-3)23(22)13-5-2/h5,12,16,18,21,26H,2,4,6-8,10-11,13-15,19-20H2,1,3H3/t21-,26?/m0/s1
InChIKeyLRCQZHRKIMQOBX-GVNKFJBHSA-N
XLogP5.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-yn-1-one?
The IUPAC name of (6S)-1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-yn-1-one (CID 10158612) is (6S)-1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-yn-1-one.
What is the SMILES notation for (6S)-1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-yn-1-one?
The canonical SMILES for (6S)-1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-yn-1-one is C=CCc1c(OC)cccc1C(=O)C#CCC[C@H](CCCCC)OC1CCCCO1.
What is the InChIKey of (6S)-1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-yn-1-one?
The InChIKey is LRCQZHRKIMQOBX-GVNKFJBHSA-N. The full InChI is InChI=1S/C26H36O4/c1-4-6-7-14-21(30-26-19-10-11-20-29-26)15-8-9-17-24(27)22-16-12-18-25(28-3)23(22)13-5-2/h5,12,16,18,21,26H,2,4,6-8,10-11,13-15,19-20H2,1,3H3/t21-,26?/m0/s1.
What are the key properties of (6S)-1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-yn-1-one?
(6S)-1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-yn-1-one has a molecular weight of 412.57 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-yn-1-one is sourced from PubChem (CID 10158612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).