6-hydroxy-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-10-en-2-yn-1-one

C27H30O3 — CID 123260381

IUPAC6-hydroxy-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-10-en-2-yn-1-one
SMILESC=CCCCC(O)CCC#CC(=O)c1cccc(OCc2ccccc2)c1CC=C
InChIInChI=1S/C27H30O3/c1-3-5-7-16-23(28)17-10-11-19-26(29)24-18-12-20-27(25(24)13-4-2)30-21-22-14-8-6-9-15-22/h3-4,6,8-9,12,14-15,18,20,23,28H,1-2,5,7,10,13,16-17,21H2
InChIKeyOIXLMBYZIVRQIM-UHFFFAOYSA-N
MW402.53 g/mol
LogP5.68
Rot. Bonds12

About 6-hydroxy-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-10-en-2-yn-1-one

6-hydroxy-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-10-en-2-yn-1-one (PubChem CID 123260381) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 6-hydroxy-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-10-en-2-yn-1-one.

Molecular Properties

Compound Name6-hydroxy-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-10-en-2-yn-1-one
PubChem CID123260381
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name6-hydroxy-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-10-en-2-yn-1-one
SMILESC=CCCCC(O)CCC#CC(=O)c1cccc(OCc2ccccc2)c1CC=C
InChIInChI=1S/C27H30O3/c1-3-5-7-16-23(28)17-10-11-19-26(29)24-18-12-20-27(25(24)13-4-2)30-21-22-14-8-6-9-15-22/h3-4,6,8-9,12,14-15,18,20,23,28H,1-2,5,7,10,13,16-17,21H2
InChIKeyOIXLMBYZIVRQIM-UHFFFAOYSA-N
XLogP5.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.68
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 6-hydroxy-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-10-en-2-yn-1-one?
The IUPAC name of 6-hydroxy-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-10-en-2-yn-1-one (CID 123260381) is 6-hydroxy-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-10-en-2-yn-1-one.
What is the SMILES notation for 6-hydroxy-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-10-en-2-yn-1-one?
The canonical SMILES for 6-hydroxy-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-10-en-2-yn-1-one is C=CCCCC(O)CCC#CC(=O)c1cccc(OCc2ccccc2)c1CC=C.
What is the InChIKey of 6-hydroxy-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-10-en-2-yn-1-one?
The InChIKey is OIXLMBYZIVRQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3/c1-3-5-7-16-23(28)17-10-11-19-26(29)24-18-12-20-27(25(24)13-4-2)30-21-22-14-8-6-9-15-22/h3-4,6,8-9,12,14-15,18,20,23,28H,1-2,5,7,10,13,16-17,21H2.
What are the key properties of 6-hydroxy-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-10-en-2-yn-1-one?
6-hydroxy-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-10-en-2-yn-1-one has a molecular weight of 402.53 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-10-en-2-yn-1-one is sourced from PubChem (CID 123260381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).