2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate

C23H34O4 — CID 19799760

IUPAC2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate
SMILESCCCCCCCCC(O)/C=C/C=C/c1ccccc1OCCOC(C)=O
InChIInChI=1S/C23H34O4/c1-3-4-5-6-7-8-15-22(25)16-11-9-13-21-14-10-12-17-23(21)27-19-18-26-20(2)24/h9-14,16-17,22,25H,3-8,15,18-19H2,1-2H3/b13-9+,16-11+
InChIKeyLLPWNXQUBYYYEN-XBLSULRXSA-N
MW374.52 g/mol
LogP5.31
Rot. Bonds14

About 2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate

2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate (PubChem CID 19799760) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate
PubChem CID19799760
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate
SMILESCCCCCCCCC(O)/C=C/C=C/c1ccccc1OCCOC(C)=O
InChIInChI=1S/C23H34O4/c1-3-4-5-6-7-8-15-22(25)16-11-9-13-21-14-10-12-17-23(21)27-19-18-26-20(2)24/h9-14,16-17,22,25H,3-8,15,18-19H2,1-2H3/b13-9+,16-11+
InChIKeyLLPWNXQUBYYYEN-XBLSULRXSA-N
XLogP5.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate 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

5-hydroxy-5-[2-(5-hydroxytrideca-1,3-dienyl)phenyl]pentanoic acid
CID 54544645
2-[2-(2-iodoethenyl)phenoxy]ethyl acetate
CID 54286183
2-[2-(2-acetyloxyethoxy)phenoxy]ethyl acetate
CID 6421422
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
5-[2-[(1E,3E)-5-acetyloxyundeca-1,3-dienyl]phenyl]pentanoic acid
CID 15067617
5-hydroxy-5-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenyl]-1-pyrrolidin-1-ylpentan-1-one
CID 15087630
iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate
CID 89085812
methyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate
CID 23118876
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
(1E,3E)-1-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]phenyl]trideca-1,3-dien-5-ol
CID 19773790
1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate
CID 54382124
1-[2-[(E)-prop-1-enyl]phenoxy]tetradecan-2-ol
CID 155122599

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate?
The IUPAC name of 2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate (CID 19799760) is 2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate.
What is the SMILES notation for 2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate?
The canonical SMILES for 2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate is CCCCCCCCC(O)/C=C/C=C/c1ccccc1OCCOC(C)=O.
What is the InChIKey of 2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate?
The InChIKey is LLPWNXQUBYYYEN-XBLSULRXSA-N. The full InChI is InChI=1S/C23H34O4/c1-3-4-5-6-7-8-15-22(25)16-11-9-13-21-14-10-12-17-23(21)27-19-18-26-20(2)24/h9-14,16-17,22,25H,3-8,15,18-19H2,1-2H3/b13-9+,16-11+.
What are the key properties of 2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate?
2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate has a molecular weight of 374.52 g/mol, XLogP of 5.31, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate is sourced from PubChem (CID 19799760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).