bis[[(Z)-undec-9-en-5-yl]oxy] carbonate

C23H42O5 — CID 87574859

IUPACbis[[(Z)-undec-9-en-5-yl]oxy] carbonate
SMILESC/C=C\CCCC(CCCC)OOC(=O)OOC(CCCC)CCC/C=C\C
InChIInChI=1S/C23H42O5/c1-5-9-13-15-19-21(17-11-7-3)25-27-23(24)28-26-22(18-12-8-4)20-16-14-10-6-2/h5-6,9-10,21-22H,7-8,11-20H2,1-4H3/b9-5-,10-6-
InChIKeyJQZZXWZAYGWPMN-OZDSWYPASA-N
MW398.58 g/mol
LogP7.61
Rot. Bonds18

About bis[[(Z)-undec-9-en-5-yl]oxy] carbonate

bis[[(Z)-undec-9-en-5-yl]oxy] carbonate (PubChem CID 87574859) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is bis[[(Z)-undec-9-en-5-yl]oxy] carbonate.

Molecular Properties

Compound Namebis[[(Z)-undec-9-en-5-yl]oxy] carbonate
PubChem CID87574859
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Namebis[[(Z)-undec-9-en-5-yl]oxy] carbonate
SMILESC/C=C\CCCC(CCCC)OOC(=O)OOC(CCCC)CCC/C=C\C
InChIInChI=1S/C23H42O5/c1-5-9-13-15-19-21(17-11-7-3)25-27-23(24)28-26-22(18-12-8-4)20-16-14-10-6-2/h5-6,9-10,21-22H,7-8,11-20H2,1-4H3/b9-5-,10-6-
InChIKeyJQZZXWZAYGWPMN-OZDSWYPASA-N
XLogP7.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

octadec-16-en-4-yl octadecanoate
CID 57012323
(Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid
CID 6444276
[(Z)-non-7-en-3-yl] formate
CID 87470057
tert-butyl 2-butylnon-7-enoate
CID 175548594
hept-2-ene;methanol
CID 135236025
(Z)-dodec-2-ene;propan-2-one
CID 175013676
2-octylhexadeca-6,10,14-trienoic acid
CID 141369236
5-ethyldodec-10-en-6-ol
CID 173315974
(E)-7-ethylundec-2-en-6-one
CID 91694770
acetaldehyde;hexane;bis((E)-hex-2-ene);pentane
CID 160632813
(E)-dec-8-en-4-ol
CID 19937281
dec-8-en-4-ol
CID 56606618

Frequently Asked Questions

What is the IUPAC name of bis[[(Z)-undec-9-en-5-yl]oxy] carbonate?
The IUPAC name of bis[[(Z)-undec-9-en-5-yl]oxy] carbonate (CID 87574859) is bis[[(Z)-undec-9-en-5-yl]oxy] carbonate.
What is the SMILES notation for bis[[(Z)-undec-9-en-5-yl]oxy] carbonate?
The canonical SMILES for bis[[(Z)-undec-9-en-5-yl]oxy] carbonate is C/C=C\CCCC(CCCC)OOC(=O)OOC(CCCC)CCC/C=C\C.
What is the InChIKey of bis[[(Z)-undec-9-en-5-yl]oxy] carbonate?
The InChIKey is JQZZXWZAYGWPMN-OZDSWYPASA-N. The full InChI is InChI=1S/C23H42O5/c1-5-9-13-15-19-21(17-11-7-3)25-27-23(24)28-26-22(18-12-8-4)20-16-14-10-6-2/h5-6,9-10,21-22H,7-8,11-20H2,1-4H3/b9-5-,10-6-.
What are the key properties of bis[[(Z)-undec-9-en-5-yl]oxy] carbonate?
bis[[(Z)-undec-9-en-5-yl]oxy] carbonate has a molecular weight of 398.58 g/mol, XLogP of 7.61, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(Z)-undec-9-en-5-yl]oxy] carbonate is sourced from PubChem (CID 87574859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).