(Z)-12,12-didecoxy-1-iodododec-3-ene

C32H63IO2 — CID 163205869

IUPAC(Z)-12,12-didecoxy-1-iodododec-3-ene
SMILESCCCCCCCCCCOC(CCCCCCC/C=C\CCI)OCCCCCCCCCC
InChIInChI=1S/C32H63IO2/c1-3-5-7-9-11-18-22-26-30-34-32(35-31-27-23-19-12-10-8-6-4-2)28-24-20-16-14-13-15-17-21-25-29-33/h17,21,32H,3-16,18-20,22-31H2,1-2H3/b21-17-
InChIKeyMHZRIGDTSWMKAC-FXBPSFAMSA-N
MW606.76 g/mol
LogP11.74
Rot. Bonds30

About (Z)-12,12-didecoxy-1-iodododec-3-ene

(Z)-12,12-didecoxy-1-iodododec-3-ene (PubChem CID 163205869) has the molecular formula C32H63IO2 and a molecular weight of 606.76 g/mol. Its IUPAC name is (Z)-12,12-didecoxy-1-iodododec-3-ene.

Molecular Properties

Compound Name(Z)-12,12-didecoxy-1-iodododec-3-ene
PubChem CID163205869
Molecular FormulaC32H63IO2
Molecular Weight606.76 g/mol
Exact Mass606.39
IUPAC Name(Z)-12,12-didecoxy-1-iodododec-3-ene
SMILESCCCCCCCCCCOC(CCCCCCC/C=C\CCI)OCCCCCCCCCC
InChIInChI=1S/C32H63IO2/c1-3-5-7-9-11-18-22-26-30-34-32(35-31-27-23-19-12-10-8-6-4-2)28-24-20-16-14-13-15-17-21-25-29-33/h17,21,32H,3-16,18-20,22-31H2,1-2H3/b21-17-
InChIKeyMHZRIGDTSWMKAC-FXBPSFAMSA-N
XLogP11.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-13,13-dihexoxytridec-3-en-1-ol
CID 163205677
(Z)-13,13-diheptoxytridec-3-en-1-ol
CID 163205318
(Z)-1-chloro-14,14-dioctoxytetradec-3-ene
CID 163205372
(Z)-1-chloro-11,11-dioctoxyundec-4-ene
CID 165175011
(Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene
CID 163205524
(Z)-1-chloro-12,12-dihexoxydodec-3-ene
CID 163205362
[(Z)-11,11-dipentoxyundec-4-enyl]-trimethylphosphanium iodide
CID 175312569
(3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene
CID 165377062
(Z)-11,11-dibutoxyundec-3-en-1-ol
CID 163205863
(Z)-18,18-dibutoxyoctadec-3-en-1-ol
CID 163205378
1-hexoxy-1-[1-hexoxy-15,15-di(nonoxy)pentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-ene
CID 163287991
1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene
CID 163287830

Frequently Asked Questions

What is the IUPAC name of (Z)-12,12-didecoxy-1-iodododec-3-ene?
The IUPAC name of (Z)-12,12-didecoxy-1-iodododec-3-ene (CID 163205869) is (Z)-12,12-didecoxy-1-iodododec-3-ene.
What is the SMILES notation for (Z)-12,12-didecoxy-1-iodododec-3-ene?
The canonical SMILES for (Z)-12,12-didecoxy-1-iodododec-3-ene is CCCCCCCCCCOC(CCCCCCC/C=C\CCI)OCCCCCCCCCC.
What is the InChIKey of (Z)-12,12-didecoxy-1-iodododec-3-ene?
The InChIKey is MHZRIGDTSWMKAC-FXBPSFAMSA-N. The full InChI is InChI=1S/C32H63IO2/c1-3-5-7-9-11-18-22-26-30-34-32(35-31-27-23-19-12-10-8-6-4-2)28-24-20-16-14-13-15-17-21-25-29-33/h17,21,32H,3-16,18-20,22-31H2,1-2H3/b21-17-.
What are the key properties of (Z)-12,12-didecoxy-1-iodododec-3-ene?
(Z)-12,12-didecoxy-1-iodododec-3-ene has a molecular weight of 606.76 g/mol, XLogP of 11.74, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-12,12-didecoxy-1-iodododec-3-ene is sourced from PubChem (CID 163205869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).