(11E,13R)-13-hydroxy-14-phenoxytetradeca-1,11-dien-3-one

C20H28O3 — CID 167222940

IUPAC(11E,13R)-13-hydroxy-14-phenoxytetradeca-1,11-dien-3-one
SMILESC=CC(=O)CCCCCCC/C=C/[C@@H](O)COc1ccccc1
InChIInChI=1S/C20H28O3/c1-2-18(21)13-9-6-4-3-5-7-10-14-19(22)17-23-20-15-11-8-12-16-20/h2,8,10-12,14-16,19,22H,1,3-7,9,13,17H2/b14-10+/t19-/m1/s1
InChIKeyMHPDTALSDSPDSF-NRJHKNTJSA-N
MW316.44 g/mol
LogP4.47
Rot. Bonds13

About (11E,13R)-13-hydroxy-14-phenoxytetradeca-1,11-dien-3-one

(11E,13R)-13-hydroxy-14-phenoxytetradeca-1,11-dien-3-one (PubChem CID 167222940) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (11E,13R)-13-hydroxy-14-phenoxytetradeca-1,11-dien-3-one.

Molecular Properties

Compound Name(11E,13R)-13-hydroxy-14-phenoxytetradeca-1,11-dien-3-one
PubChem CID167222940
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(11E,13R)-13-hydroxy-14-phenoxytetradeca-1,11-dien-3-one
SMILESC=CC(=O)CCCCCCC/C=C/[C@@H](O)COc1ccccc1
InChIInChI=1S/C20H28O3/c1-2-18(21)13-9-6-4-3-5-7-10-14-19(22)17-23-20-15-11-8-12-16-20/h2,8,10-12,14-16,19,22H,1,3-7,9,13,17H2/b14-10+/t19-/m1/s1
InChIKeyMHPDTALSDSPDSF-NRJHKNTJSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.47
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_1', 'substructure': 'N/A'}

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Related Compounds

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(6Z,8E,10E)-5,12-dihydroxy-13-phenoxytrideca-6,8,10-trienoic acid
CID 88681398
(1-hydroxy-2-phenoxyethyl) prop-2-enoate
CID 66615997
dioctyl benzene-1,2-dicarboxylate;5-phenoxypent-1-en-3-one
CID 174557050
2-hydroxy-3-phenoxypropanoic acid
CID 67592895
(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 12767332
deca-1,9-dien-3-one
CID 21443589
undeca-1,10-dien-3-one
CID 152625957
(Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid
CID 10809298
2-methylidene-9-phenoxynonanoic acid
CID 57103859
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CID 69463364

Frequently Asked Questions

What is the IUPAC name of (11E,13R)-13-hydroxy-14-phenoxytetradeca-1,11-dien-3-one?
The IUPAC name of (11E,13R)-13-hydroxy-14-phenoxytetradeca-1,11-dien-3-one (CID 167222940) is (11E,13R)-13-hydroxy-14-phenoxytetradeca-1,11-dien-3-one.
What is the SMILES notation for (11E,13R)-13-hydroxy-14-phenoxytetradeca-1,11-dien-3-one?
The canonical SMILES for (11E,13R)-13-hydroxy-14-phenoxytetradeca-1,11-dien-3-one is C=CC(=O)CCCCCCC/C=C/[C@@H](O)COc1ccccc1.
What is the InChIKey of (11E,13R)-13-hydroxy-14-phenoxytetradeca-1,11-dien-3-one?
The InChIKey is MHPDTALSDSPDSF-NRJHKNTJSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-18(21)13-9-6-4-3-5-7-10-14-19(22)17-23-20-15-11-8-12-16-20/h2,8,10-12,14-16,19,22H,1,3-7,9,13,17H2/b14-10+/t19-/m1/s1.
What are the key properties of (11E,13R)-13-hydroxy-14-phenoxytetradeca-1,11-dien-3-one?
(11E,13R)-13-hydroxy-14-phenoxytetradeca-1,11-dien-3-one has a molecular weight of 316.44 g/mol, XLogP of 4.47, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11E,13R)-13-hydroxy-14-phenoxytetradeca-1,11-dien-3-one is sourced from PubChem (CID 167222940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).