1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate

C26H40O3 — CID 54382124

IUPAC1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate
SMILESCCCCCCCCC(C=CC=Cc1ccccc1CCCCCO)OC(C)=O
InChIInChI=1S/C26H40O3/c1-3-4-5-6-7-10-20-26(29-23(2)28)21-14-13-19-25-18-12-11-17-24(25)16-9-8-15-22-27/h11-14,17-19,21,26-27H,3-10,15-16,20,22H2,1-2H3
InChIKeyVAQUINDNXJDWBQ-UHFFFAOYSA-N
MW400.60 g/mol
LogP6.64
Rot. Bonds16

About 1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate

1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate (PubChem CID 54382124) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is 1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate.

Molecular Properties

Compound Name1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate
PubChem CID54382124
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Name1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate
SMILESCCCCCCCCC(C=CC=Cc1ccccc1CCCCCO)OC(C)=O
InChIInChI=1S/C26H40O3/c1-3-4-5-6-7-10-20-26(29-23(2)28)21-14-13-19-25-18-12-11-17-24(25)16-9-8-15-22-27/h11-14,17-19,21,26-27H,3-10,15-16,20,22H2,1-2H3
InChIKeyVAQUINDNXJDWBQ-UHFFFAOYSA-N
XLogP6.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[(1E,3E)-5-acetyloxyundeca-1,3-dienyl]phenyl]pentanoic acid
CID 15067617
[(1E,3E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate
CID 15925212
(2E,4E)-5-(2-pentylphenyl)penta-2,4-dienoic acid
CID 135262732
[(E)-dec-2-en-4-yl] acetate
CID 13351016
ethyl (2E,4E)-5-(2-pentylphenyl)penta-2,4-dienoate
CID 142405628
dodeca-1,3-dien-5-yl acetate
CID 90996679
(E)-3-(2-pentylphenyl)prop-2-enal
CID 22717371
[(E)-2-oxoundec-3-en-5-yl] acetate
CID 15656036
CID 173328565
CID 173328565
2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate
CID 19799760
1-[2-(1-acetyloxy-5-hydroxypentyl)cyclohexyl]trideca-1,3-dien-5-yl acetate
CID 54276372
methyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54457299

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate?
The IUPAC name of 1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate (CID 54382124) is 1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate.
What is the SMILES notation for 1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate?
The canonical SMILES for 1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate is CCCCCCCCC(C=CC=Cc1ccccc1CCCCCO)OC(C)=O.
What is the InChIKey of 1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate?
The InChIKey is VAQUINDNXJDWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O3/c1-3-4-5-6-7-10-20-26(29-23(2)28)21-14-13-19-25-18-12-11-17-24(25)16-9-8-15-22-27/h11-14,17-19,21,26-27H,3-10,15-16,20,22H2,1-2H3.
What are the key properties of 1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate?
1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate has a molecular weight of 400.60 g/mol, XLogP of 6.64, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate is sourced from PubChem (CID 54382124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).