4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate

C33H56O3 — CID 57403343

IUPAC4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESC=C(CCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)[C@@H]1CC(C)(C)[C@H]1CCC(C)=O
InChIInChI=1S/C33H56O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32(35)36-26-21-22-28(2)30-27-33(4,5)31(30)25-24-29(3)34/h10-11,13-14,30-31H,2,6-9,12,15-27H2,1,3-5H3/b11-10-,14-13-/t30-,31-/m0/s1
InChIKeyFNYDLNLBDSWCRW-WCUBTSRTSA-N
MW500.81 g/mol
LogP9.71
Rot. Bonds22

About 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate

4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 57403343) has the molecular formula C33H56O3 and a molecular weight of 500.81 g/mol. Its IUPAC name is 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID57403343
Molecular FormulaC33H56O3
Molecular Weight500.81 g/mol
Exact Mass500.42
IUPAC Name4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESC=C(CCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)[C@@H]1CC(C)(C)[C@H]1CCC(C)=O
InChIInChI=1S/C33H56O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32(35)36-26-21-22-28(2)30-27-33(4,5)31(30)25-24-29(3)34/h10-11,13-14,30-31H,2,6-9,12,15-27H2,1,3-5H3/b11-10-,14-13-/t30-,31-/m0/s1
InChIKeyFNYDLNLBDSWCRW-WCUBTSRTSA-N
XLogP9.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.81
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate (CID 57403343) is 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate is C=C(CCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)[C@@H]1CC(C)(C)[C@H]1CCC(C)=O.
What is the InChIKey of 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is FNYDLNLBDSWCRW-WCUBTSRTSA-N. The full InChI is InChI=1S/C33H56O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32(35)36-26-21-22-28(2)30-27-33(4,5)31(30)25-24-29(3)34/h10-11,13-14,30-31H,2,6-9,12,15-27H2,1,3-5H3/b11-10-,14-13-/t30-,31-/m0/s1.
What are the key properties of 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate?
4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 500.81 g/mol, XLogP of 9.71, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 57403343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).