13-cyclopent-2-en-1-yltridecanoic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

C36H52O4 — CID 90014146

IUPAC13-cyclopent-2-en-1-yltridecanoic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
SMILESCC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1.O=C(O)CCCCCCCCCCCCC1C=CCC1
InChIInChI=1S/C18H20O2.C18H32O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14;19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h5-12,19-20H,3-4H2,1-2H3;11,14,17H,1-10,12-13,15-16H2,(H,19,20)/b18-17+;
InChIKeyZEUQEPWBDIBLLR-ZAGWXBKKSA-N
MW548.81 g/mol
LogP10.55
Rot. Bonds17

About 13-cyclopent-2-en-1-yltridecanoic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

13-cyclopent-2-en-1-yltridecanoic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol (PubChem CID 90014146) has the molecular formula C36H52O4 and a molecular weight of 548.81 g/mol. Its IUPAC name is 13-cyclopent-2-en-1-yltridecanoic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol.

Molecular Properties

Compound Name13-cyclopent-2-en-1-yltridecanoic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
PubChem CID90014146
Molecular FormulaC36H52O4
Molecular Weight548.81 g/mol
Exact Mass548.39
IUPAC Name13-cyclopent-2-en-1-yltridecanoic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
SMILESCC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1.O=C(O)CCCCCCCCCCCCC1C=CCC1
InChIInChI=1S/C18H20O2.C18H32O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14;19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h5-12,19-20H,3-4H2,1-2H3;11,14,17H,1-10,12-13,15-16H2,(H,19,20)/b18-17+;
InChIKeyZEUQEPWBDIBLLR-ZAGWXBKKSA-N
XLogP10.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 510.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-cyclopent-2-en-1-yltridecanoic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol 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

13-cyclopent-2-en-1-yltridecanoic acid;piperazine
CID 54610132
13-[(1R)-cyclopent-2-en-1-yl]tridecanamide
CID 141290555
11-[(1R)-cyclopent-2-en-1-yl]undecanoyl chloride
CID 58163629
acetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
CID 172835225
(E)-12,13-bis(4-hydroxyphenyl)-N-methylpentadec-12-enamide
CID 23364312
(E,7R)-13-[(1S)-cyclopent-2-en-1-yl]-7-ethyltridec-4-enoic acid
CID 163058708
(E)-13-cyclopent-2-en-1-yltridec-2-enoic acid
CID 21158584
10-(4-hydroxybenzoyl)oxy-10-oxodecanoic acid
CID 88839853
butanedioic acid;cyclopent-2-en-1-ylmethanol
CID 157480041
13-cyclopent-2-en-1-yl-N-[3-(dimethylamino)propyl]tridecanamide
CID 77488595
[(E)-17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadec-10-enyl]-trimethylazanium
CID 58163576
4-aminophenol;dodecanoic acid
CID 157063847

Frequently Asked Questions

What is the IUPAC name of 13-cyclopent-2-en-1-yltridecanoic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?
The IUPAC name of 13-cyclopent-2-en-1-yltridecanoic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol (CID 90014146) is 13-cyclopent-2-en-1-yltridecanoic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol.
What is the SMILES notation for 13-cyclopent-2-en-1-yltridecanoic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?
The canonical SMILES for 13-cyclopent-2-en-1-yltridecanoic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol is CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1.O=C(O)CCCCCCCCCCCCC1C=CCC1.
What is the InChIKey of 13-cyclopent-2-en-1-yltridecanoic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?
The InChIKey is ZEUQEPWBDIBLLR-ZAGWXBKKSA-N. The full InChI is InChI=1S/C18H20O2.C18H32O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14;19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h5-12,19-20H,3-4H2,1-2H3;11,14,17H,1-10,12-13,15-16H2,(H,19,20)/b18-17+;.
What are the key properties of 13-cyclopent-2-en-1-yltridecanoic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?
13-cyclopent-2-en-1-yltridecanoic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol has a molecular weight of 548.81 g/mol, XLogP of 10.55, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclopent-2-en-1-yltridecanoic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol is sourced from PubChem (CID 90014146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).