(Z)-1-chloro-14,14-dioctoxytetradec-3-ene

C30H59ClO2 — CID 163205372

IUPAC(Z)-1-chloro-14,14-dioctoxytetradec-3-ene
SMILESCCCCCCCCOC(CCCCCCCCC/C=C\CCCl)OCCCCCCCC
InChIInChI=1S/C30H59ClO2/c1-3-5-7-9-20-24-28-32-30(33-29-25-21-10-8-6-4-2)26-22-18-16-14-12-11-13-15-17-19-23-27-31/h17,19,30H,3-16,18,20-29H2,1-2H3/b19-17-
InChIKeyBMQAQTRLWRMFQW-ZPHPHTNESA-N
MW487.25 g/mol
LogP10.76
Rot. Bonds28

About (Z)-1-chloro-14,14-dioctoxytetradec-3-ene

(Z)-1-chloro-14,14-dioctoxytetradec-3-ene (PubChem CID 163205372) has the molecular formula C30H59ClO2 and a molecular weight of 487.25 g/mol. Its IUPAC name is (Z)-1-chloro-14,14-dioctoxytetradec-3-ene.

Molecular Properties

Compound Name(Z)-1-chloro-14,14-dioctoxytetradec-3-ene
PubChem CID163205372
Molecular FormulaC30H59ClO2
Molecular Weight487.25 g/mol
Exact Mass486.42
IUPAC Name(Z)-1-chloro-14,14-dioctoxytetradec-3-ene
SMILESCCCCCCCCOC(CCCCCCCCC/C=C\CCCl)OCCCCCCCC
InChIInChI=1S/C30H59ClO2/c1-3-5-7-9-20-24-28-32-30(33-29-25-21-10-8-6-4-2)26-22-18-16-14-12-11-13-15-17-19-23-27-31/h17,19,30H,3-16,18,20-29H2,1-2H3/b19-17-
InChIKeyBMQAQTRLWRMFQW-ZPHPHTNESA-N
XLogP10.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.25
LogP ≤ 510.76
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-12,12-dihexoxydodec-3-ene
CID 163205362
(Z)-1-chloro-11,11-dioctoxyundec-4-ene
CID 165175011
(3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene
CID 165377062
(Z)-13,13-diheptoxytridec-3-en-1-ol
CID 163205318
(Z)-12,12-didecoxy-1-iodododec-3-ene
CID 163205869
(Z)-13,13-dihexoxytridec-3-en-1-ol
CID 163205677
(Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene
CID 163205524
1-(6-chloro-1-heptoxyhexoxy)heptane
CID 165175032
[(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-14,14-dioctoxytetradec-3-ene?
The IUPAC name of (Z)-1-chloro-14,14-dioctoxytetradec-3-ene (CID 163205372) is (Z)-1-chloro-14,14-dioctoxytetradec-3-ene.
What is the SMILES notation for (Z)-1-chloro-14,14-dioctoxytetradec-3-ene?
The canonical SMILES for (Z)-1-chloro-14,14-dioctoxytetradec-3-ene is CCCCCCCCOC(CCCCCCCCC/C=C\CCCl)OCCCCCCCC.
What is the InChIKey of (Z)-1-chloro-14,14-dioctoxytetradec-3-ene?
The InChIKey is BMQAQTRLWRMFQW-ZPHPHTNESA-N. The full InChI is InChI=1S/C30H59ClO2/c1-3-5-7-9-20-24-28-32-30(33-29-25-21-10-8-6-4-2)26-22-18-16-14-12-11-13-15-17-19-23-27-31/h17,19,30H,3-16,18,20-29H2,1-2H3/b19-17-.
What are the key properties of (Z)-1-chloro-14,14-dioctoxytetradec-3-ene?
(Z)-1-chloro-14,14-dioctoxytetradec-3-ene has a molecular weight of 487.25 g/mol, XLogP of 10.76, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-chloro-14,14-dioctoxytetradec-3-ene is sourced from PubChem (CID 163205372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).