(Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid

C33H56O3 — CID 177424938

IUPAC(Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCC/C=C\c1ccc(O)cc1
InChIInChI=1S/C33H56O3/c34-32-29-27-31(28-30-32)25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-33(35)36/h23,25,27-30,34H,1-22,24,26H2,(H,35,36)/b25-23-
InChIKeyHWXVESSKOLOZFQ-BZZOAKBMSA-N
MW500.81 g/mol
LogP10.85
Rot. Bonds26

About (Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid

(Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid (PubChem CID 177424938) has the molecular formula C33H56O3 and a molecular weight of 500.81 g/mol. Its IUPAC name is (Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid.

Molecular Properties

Compound Name(Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid
PubChem CID177424938
Molecular FormulaC33H56O3
Molecular Weight500.81 g/mol
Exact Mass500.42
IUPAC Name(Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCC/C=C\c1ccc(O)cc1
InChIInChI=1S/C33H56O3/c34-32-29-27-31(28-30-32)25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-33(35)36/h23,25,27-30,34H,1-22,24,26H2,(H,35,36)/b25-23-
InChIKeyHWXVESSKOLOZFQ-BZZOAKBMSA-N
XLogP10.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.81
LogP ≤ 510.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3'-Hydroxyphenylacetic acid
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4-(4'-Hydroxyphenyl)-2-butanone
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3-(4-Hydroxyphenyl)propionic acid
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4-Hydroxyphenylpyruvic Acid
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3-(3'-Hydroxyphenyl)propionic acid
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(+-)-3-(4-Hydroxyphenyl)lactic acid
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Frequently Asked Questions

What is the IUPAC name of (Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid?
The IUPAC name of (Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid (CID 177424938) is (Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid.
What is the SMILES notation for (Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid?
The canonical SMILES for (Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCCCCC/C=C\c1ccc(O)cc1.
What is the InChIKey of (Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid?
The InChIKey is HWXVESSKOLOZFQ-BZZOAKBMSA-N. The full InChI is InChI=1S/C33H56O3/c34-32-29-27-31(28-30-32)25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-33(35)36/h23,25,27-30,34H,1-22,24,26H2,(H,35,36)/b25-23-.
What are the key properties of (Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid?
(Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid has a molecular weight of 500.81 g/mol, XLogP of 10.85, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid is sourced from PubChem (CID 177424938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).