[3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexyl] formate

C43H76O4 — CID 89239634

IUPAC[3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexyl] formate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC1CC(OC=O)CC(OCCCCCCCC/C=C\C/C=C\CCCCC)C1
InChIInChI=1S/C43H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-41-37-42(39-43(38-41)47-40-44)46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40-43H,3-10,15-16,21-39H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyZBYVGKRUUDZAGH-MAZCIEHSSA-N
MW657.08 g/mol
LogP13.11
Rot. Bonds34

About [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexyl] formate

[3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexyl] formate (PubChem CID 89239634) has the molecular formula C43H76O4 and a molecular weight of 657.08 g/mol. Its IUPAC name is [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexyl] formate.

Molecular Properties

Compound Name[3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexyl] formate
PubChem CID89239634
Molecular FormulaC43H76O4
Molecular Weight657.08 g/mol
Exact Mass656.57
IUPAC Name[3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexyl] formate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC1CC(OC=O)CC(OCCCCCCCC/C=C\C/C=C\CCCCC)C1
InChIInChI=1S/C43H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-41-37-42(39-43(38-41)47-40-44)46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40-43H,3-10,15-16,21-39H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyZBYVGKRUUDZAGH-MAZCIEHSSA-N
XLogP13.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.08
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexyl] formate 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

cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane
CID 134314198
(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
CID 86699633
(1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane
CID 170018388
(3R)-1-methyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123974764
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123371949
(1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine
CID 90138260
[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536
1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine
CID 67517949
1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine
CID 46220419

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexyl] formate?
The IUPAC name of [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexyl] formate (CID 89239634) is [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexyl] formate.
What is the SMILES notation for [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexyl] formate?
The canonical SMILES for [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexyl] formate is CCCCC/C=C\C/C=C\CCCCCCCCOC1CC(OC=O)CC(OCCCCCCCC/C=C\C/C=C\CCCCC)C1.
What is the InChIKey of [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexyl] formate?
The InChIKey is ZBYVGKRUUDZAGH-MAZCIEHSSA-N. The full InChI is InChI=1S/C43H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-41-37-42(39-43(38-41)47-40-44)46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40-43H,3-10,15-16,21-39H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexyl] formate?
[3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexyl] formate has a molecular weight of 657.08 g/mol, XLogP of 13.11, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexyl] formate is sourced from PubChem (CID 89239634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).