(9E,11E,12E,13E)-11,12-di(nonylidene)docosa-9,13-diene

C40H74 — CID 140635573

IUPAC(9E,11E,12E,13E)-11,12-di(nonylidene)docosa-9,13-diene
SMILESCCCCCCCCC=C(/C=C/CCCCCCCC)C(/C=C/CCCCCCCC)=C/CCCCCCCC
InChIInChI=1S/C40H74/c1-5-9-13-17-21-25-29-33-37-39(35-31-27-23-19-15-11-7-3)40(36-32-28-24-20-16-12-8-4)38-34-30-26-22-18-14-10-6-2/h33-38H,5-32H2,1-4H3/b37-33+,38-34+,39-35+,40-36+
InChIKeyVMRXTIIRBSDDQA-DXXRKCAZSA-N
MW555.03 g/mol
LogP14.95
Rot. Bonds31

About (9E,11E,12E,13E)-11,12-di(nonylidene)docosa-9,13-diene

(9E,11E,12E,13E)-11,12-di(nonylidene)docosa-9,13-diene (PubChem CID 140635573) has the molecular formula C40H74 and a molecular weight of 555.03 g/mol. Its IUPAC name is (9E,11E,12E,13E)-11,12-di(nonylidene)docosa-9,13-diene.

Molecular Properties

Compound Name(9E,11E,12E,13E)-11,12-di(nonylidene)docosa-9,13-diene
PubChem CID140635573
Molecular FormulaC40H74
Molecular Weight555.03 g/mol
Exact Mass554.58
IUPAC Name(9E,11E,12E,13E)-11,12-di(nonylidene)docosa-9,13-diene
SMILESCCCCCCCCC=C(/C=C/CCCCCCCC)C(/C=C/CCCCCCCC)=C/CCCCCCCC
InChIInChI=1S/C40H74/c1-5-9-13-17-21-25-29-33-37-39(35-31-27-23-19-15-11-7-3)40(36-32-28-24-20-16-12-8-4)38-34-30-26-22-18-14-10-6-2/h33-38H,5-32H2,1-4H3/b37-33+,38-34+,39-35+,40-36+
InChIKeyVMRXTIIRBSDDQA-DXXRKCAZSA-N
XLogP14.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.03
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (9E,11E,12E,13E)-11,12-di(nonylidene)docosa-9,13-diene 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

(7Z,9E)-8-bromoheptadeca-7,9-diene
CID 134932125
(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239
(24Z)-hexatriaconta-9,24-diene
CID 173127472

Frequently Asked Questions

What is the IUPAC name of (9E,11E,12E,13E)-11,12-di(nonylidene)docosa-9,13-diene?
The IUPAC name of (9E,11E,12E,13E)-11,12-di(nonylidene)docosa-9,13-diene (CID 140635573) is (9E,11E,12E,13E)-11,12-di(nonylidene)docosa-9,13-diene.
What is the SMILES notation for (9E,11E,12E,13E)-11,12-di(nonylidene)docosa-9,13-diene?
The canonical SMILES for (9E,11E,12E,13E)-11,12-di(nonylidene)docosa-9,13-diene is CCCCCCCCC=C(/C=C/CCCCCCCC)C(/C=C/CCCCCCCC)=C/CCCCCCCC.
What is the InChIKey of (9E,11E,12E,13E)-11,12-di(nonylidene)docosa-9,13-diene?
The InChIKey is VMRXTIIRBSDDQA-DXXRKCAZSA-N. The full InChI is InChI=1S/C40H74/c1-5-9-13-17-21-25-29-33-37-39(35-31-27-23-19-15-11-7-3)40(36-32-28-24-20-16-12-8-4)38-34-30-26-22-18-14-10-6-2/h33-38H,5-32H2,1-4H3/b37-33+,38-34+,39-35+,40-36+.
What are the key properties of (9E,11E,12E,13E)-11,12-di(nonylidene)docosa-9,13-diene?
(9E,11E,12E,13E)-11,12-di(nonylidene)docosa-9,13-diene has a molecular weight of 555.03 g/mol, XLogP of 14.95, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,11E,12E,13E)-11,12-di(nonylidene)docosa-9,13-diene is sourced from PubChem (CID 140635573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).