[3-[(Z)-16-(3,5-dihydroxyphenyl)hexadec-8-enyl]-5-hydroxyphenyl] acetate

C30H42O5 — CID 11755009

IUPAC[3-[(Z)-16-(3,5-dihydroxyphenyl)hexadec-8-enyl]-5-hydroxyphenyl] acetate
SMILESCC(=O)Oc1cc(O)cc(CCCCCCC/C=C\CCCCCCCc2cc(O)cc(O)c2)c1
InChIInChI=1S/C30H42O5/c1-24(31)35-30-21-26(20-29(34)23-30)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-25-18-27(32)22-28(33)19-25/h2-3,18-23,32-34H,4-17H2,1H3/b3-2-
InChIKeyCATXXSJNZBRPTC-IHWYPQMZSA-N
MW482.66 g/mol
LogP7.75
Rot. Bonds17

About [3-[(Z)-16-(3,5-dihydroxyphenyl)hexadec-8-enyl]-5-hydroxyphenyl] acetate

[3-[(Z)-16-(3,5-dihydroxyphenyl)hexadec-8-enyl]-5-hydroxyphenyl] acetate (PubChem CID 11755009) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is [3-[(Z)-16-(3,5-dihydroxyphenyl)hexadec-8-enyl]-5-hydroxyphenyl] acetate.

Molecular Properties

Compound Name[3-[(Z)-16-(3,5-dihydroxyphenyl)hexadec-8-enyl]-5-hydroxyphenyl] acetate
PubChem CID11755009
Molecular FormulaC30H42O5
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Name[3-[(Z)-16-(3,5-dihydroxyphenyl)hexadec-8-enyl]-5-hydroxyphenyl] acetate
SMILESCC(=O)Oc1cc(O)cc(CCCCCCC/C=C\CCCCCCCc2cc(O)cc(O)c2)c1
InChIInChI=1S/C30H42O5/c1-24(31)35-30-21-26(20-29(34)23-30)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-25-18-27(32)22-28(33)19-25/h2-3,18-23,32-34H,4-17H2,1H3/b3-2-
InChIKeyCATXXSJNZBRPTC-IHWYPQMZSA-N
XLogP7.75
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 57.75
H-Bond Donors ≤ 53
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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-16-(3,5-dihydroxyphenyl)hexadec-8-enyl]-5-hydroxyphenyl] acetate?
The IUPAC name of [3-[(Z)-16-(3,5-dihydroxyphenyl)hexadec-8-enyl]-5-hydroxyphenyl] acetate (CID 11755009) is [3-[(Z)-16-(3,5-dihydroxyphenyl)hexadec-8-enyl]-5-hydroxyphenyl] acetate.
What is the SMILES notation for [3-[(Z)-16-(3,5-dihydroxyphenyl)hexadec-8-enyl]-5-hydroxyphenyl] acetate?
The canonical SMILES for [3-[(Z)-16-(3,5-dihydroxyphenyl)hexadec-8-enyl]-5-hydroxyphenyl] acetate is CC(=O)Oc1cc(O)cc(CCCCCCC/C=C\CCCCCCCc2cc(O)cc(O)c2)c1.
What is the InChIKey of [3-[(Z)-16-(3,5-dihydroxyphenyl)hexadec-8-enyl]-5-hydroxyphenyl] acetate?
The InChIKey is CATXXSJNZBRPTC-IHWYPQMZSA-N. The full InChI is InChI=1S/C30H42O5/c1-24(31)35-30-21-26(20-29(34)23-30)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-25-18-27(32)22-28(33)19-25/h2-3,18-23,32-34H,4-17H2,1H3/b3-2-.
What are the key properties of [3-[(Z)-16-(3,5-dihydroxyphenyl)hexadec-8-enyl]-5-hydroxyphenyl] acetate?
[3-[(Z)-16-(3,5-dihydroxyphenyl)hexadec-8-enyl]-5-hydroxyphenyl] acetate has a molecular weight of 482.66 g/mol, XLogP of 7.75, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-16-(3,5-dihydroxyphenyl)hexadec-8-enyl]-5-hydroxyphenyl] acetate is sourced from PubChem (CID 11755009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).