(Z)-1-chloro-11,11-dioctoxyundec-4-ene

C27H53ClO2 — CID 165175011

IUPAC(Z)-1-chloro-11,11-dioctoxyundec-4-ene
SMILESCCCCCCCCOC(CCCCC/C=C\CCCCl)OCCCCCCCC
InChIInChI=1S/C27H53ClO2/c1-3-5-7-9-17-21-25-29-27(30-26-22-18-10-8-6-4-2)23-19-15-13-11-12-14-16-20-24-28/h12,14,27H,3-11,13,15-26H2,1-2H3/b14-12-
InChIKeyUNIZOGSIUGSGGO-OWBHPGMISA-N
MW445.17 g/mol
LogP9.59
Rot. Bonds25

About (Z)-1-chloro-11,11-dioctoxyundec-4-ene

(Z)-1-chloro-11,11-dioctoxyundec-4-ene (PubChem CID 165175011) has the molecular formula C27H53ClO2 and a molecular weight of 445.17 g/mol. Its IUPAC name is (Z)-1-chloro-11,11-dioctoxyundec-4-ene.

Molecular Properties

Compound Name(Z)-1-chloro-11,11-dioctoxyundec-4-ene
PubChem CID165175011
Molecular FormulaC27H53ClO2
Molecular Weight445.17 g/mol
Exact Mass444.37
IUPAC Name(Z)-1-chloro-11,11-dioctoxyundec-4-ene
SMILESCCCCCCCCOC(CCCCC/C=C\CCCCl)OCCCCCCCC
InChIInChI=1S/C27H53ClO2/c1-3-5-7-9-17-21-25-29-27(30-26-22-18-10-8-6-4-2)23-19-15-13-11-12-14-16-20-24-28/h12,14,27H,3-11,13,15-26H2,1-2H3/b14-12-
InChIKeyUNIZOGSIUGSGGO-OWBHPGMISA-N
XLogP9.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.17
LogP ≤ 59.59
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-chloro-14,14-dioctoxytetradec-3-ene
CID 163205372
(Z)-1-chloro-12,12-dihexoxydodec-3-ene
CID 163205362
1-(6-chloro-1-heptoxyhexoxy)heptane
CID 165175032
(3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene
CID 165377062
(Z)-13,13-dihexoxytridec-3-en-1-ol
CID 163205677
(Z)-13,13-diheptoxytridec-3-en-1-ol
CID 163205318
(Z)-12,12-didecoxy-1-iodododec-3-ene
CID 163205869
(Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene
CID 163205524
[(Z)-11,11-dipentoxyundec-4-enyl]-trimethylphosphanium iodide
CID 175312569
(5Z,7E)-1,1-diheptoxydodeca-5,7-diene
CID 170561608
(5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene
CID 162350463
(Z)-11,11-dibutoxyundec-3-en-1-ol
CID 163205863

Frequently Asked Questions

What is the IUPAC name of (Z)-1-chloro-11,11-dioctoxyundec-4-ene?
The IUPAC name of (Z)-1-chloro-11,11-dioctoxyundec-4-ene (CID 165175011) is (Z)-1-chloro-11,11-dioctoxyundec-4-ene.
What is the SMILES notation for (Z)-1-chloro-11,11-dioctoxyundec-4-ene?
The canonical SMILES for (Z)-1-chloro-11,11-dioctoxyundec-4-ene is CCCCCCCCOC(CCCCC/C=C\CCCCl)OCCCCCCCC.
What is the InChIKey of (Z)-1-chloro-11,11-dioctoxyundec-4-ene?
The InChIKey is UNIZOGSIUGSGGO-OWBHPGMISA-N. The full InChI is InChI=1S/C27H53ClO2/c1-3-5-7-9-17-21-25-29-27(30-26-22-18-10-8-6-4-2)23-19-15-13-11-12-14-16-20-24-28/h12,14,27H,3-11,13,15-26H2,1-2H3/b14-12-.
What are the key properties of (Z)-1-chloro-11,11-dioctoxyundec-4-ene?
(Z)-1-chloro-11,11-dioctoxyundec-4-ene has a molecular weight of 445.17 g/mol, XLogP of 9.59, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-chloro-11,11-dioctoxyundec-4-ene is sourced from PubChem (CID 165175011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).