methyl 5-acetyloxy-5-[6-(13-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate

C27H44O5 — CID 54124855

IUPACmethyl 5-acetyloxy-5-[6-(13-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate
SMILESCOC(=O)CCCC(OC(C)=O)C1CC=CCC1C=CC=CCCCCCCCCCO
InChIInChI=1S/C27H44O5/c1-23(29)32-26(20-16-21-27(30)31-2)25-19-14-13-18-24(25)17-12-10-8-6-4-3-5-7-9-11-15-22-28/h8,10,12-14,17,24-26,28H,3-7,9,11,15-16,18-22H2,1-2H3
InChIKeyNQFOTDNWXGSVCZ-UHFFFAOYSA-N
MW448.64 g/mol
LogP6.07
Rot. Bonds17

About methyl 5-acetyloxy-5-[6-(13-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate

methyl 5-acetyloxy-5-[6-(13-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate (PubChem CID 54124855) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is methyl 5-acetyloxy-5-[6-(13-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-5-[6-(13-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate
PubChem CID54124855
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Namemethyl 5-acetyloxy-5-[6-(13-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate
SMILESCOC(=O)CCCC(OC(C)=O)C1CC=CCC1C=CC=CCCCCCCCCCO
InChIInChI=1S/C27H44O5/c1-23(29)32-26(20-16-21-27(30)31-2)25-19-14-13-18-24(25)17-12-10-8-6-4-3-5-7-9-11-15-22-28/h8,10,12-14,17,24-26,28H,3-7,9,11,15-16,18-22H2,1-2H3
InChIKeyNQFOTDNWXGSVCZ-UHFFFAOYSA-N
XLogP6.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
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CID 70628523
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172
methyl hexadeca-9,11-dienoate
CID 71381501
methyl 13-acetyloxyoctadeca-9,11,15-trienoate
CID 162894313
methyl (E)-15-methylhexadec-11-enoate
CID 5364661
methyl (9E,11E,13E)-octadeca-9,11,13-trienoate
CID 6433658
methyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate
CID 66558754
methyl 14-methylpentadec-10-enoate
CID 118599301
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl 14-hydroxytetradecanoate
CID 13245690
methyl (E)-10-oxodec-8-enoate
CID 5362752

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-5-[6-(13-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate?
The IUPAC name of methyl 5-acetyloxy-5-[6-(13-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate (CID 54124855) is methyl 5-acetyloxy-5-[6-(13-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate.
What is the SMILES notation for methyl 5-acetyloxy-5-[6-(13-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate?
The canonical SMILES for methyl 5-acetyloxy-5-[6-(13-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate is COC(=O)CCCC(OC(C)=O)C1CC=CCC1C=CC=CCCCCCCCCCO.
What is the InChIKey of methyl 5-acetyloxy-5-[6-(13-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate?
The InChIKey is NQFOTDNWXGSVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O5/c1-23(29)32-26(20-16-21-27(30)31-2)25-19-14-13-18-24(25)17-12-10-8-6-4-3-5-7-9-11-15-22-28/h8,10,12-14,17,24-26,28H,3-7,9,11,15-16,18-22H2,1-2H3.
What are the key properties of methyl 5-acetyloxy-5-[6-(13-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate?
methyl 5-acetyloxy-5-[6-(13-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate has a molecular weight of 448.64 g/mol, XLogP of 6.07, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-5-[6-(13-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate is sourced from PubChem (CID 54124855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).