(Z)-1-(2,6-dimethyloctoxy)octadec-9-ene

C28H56O — CID 166045726

IUPAC(Z)-1-(2,6-dimethyloctoxy)octadec-9-ene
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(C)CCCC(C)CC
InChIInChI=1S/C28H56O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29-26-28(4)24-22-23-27(3)6-2/h13-14,27-28H,5-12,15-26H2,1-4H3/b14-13-
InChIKeyMRIGMPSVXOGXPP-YPKPFQOOSA-N
MW408.76 g/mol
LogP9.89
Rot. Bonds23

About (Z)-1-(2,6-dimethyloctoxy)octadec-9-ene

(Z)-1-(2,6-dimethyloctoxy)octadec-9-ene (PubChem CID 166045726) has the molecular formula C28H56O and a molecular weight of 408.76 g/mol. Its IUPAC name is (Z)-1-(2,6-dimethyloctoxy)octadec-9-ene.

Molecular Properties

Compound Name(Z)-1-(2,6-dimethyloctoxy)octadec-9-ene
PubChem CID166045726
Molecular FormulaC28H56O
Molecular Weight408.76 g/mol
Exact Mass408.43
IUPAC Name(Z)-1-(2,6-dimethyloctoxy)octadec-9-ene
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(C)CCCC(C)CC
InChIInChI=1S/C28H56O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29-26-28(4)24-22-23-27(3)6-2/h13-14,27-28H,5-12,15-26H2,1-4H3/b14-13-
InChIKeyMRIGMPSVXOGXPP-YPKPFQOOSA-N
XLogP9.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.76
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxydodecane;3-methylheptane
CID 174412934
(Z)-3-methylheptadec-6-ene
CID 159647190
1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine
CID 154403709
ethoxyethane;1-(2-methylbutoxy)tetracosane
CID 166757399
2,6-dimethyloctyl (Z)-docos-13-enoate
CID 171647483
14-(2-tetradec-9-enoxypropoxy)tetradec-5-ene
CID 123583402
(E)-13-methyltetracos-6-ene
CID 173194183
(Z)-1-butoxyheptadec-8-ene
CID 87205101
12-methylicos-6-ene
CID 91498266
1-[2-[2-[2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 88801467
17-methylnonadecyl docos-13-enoate
CID 166097923
11-methyltridecyl (Z)-hexadec-9-enoate
CID 166097996

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2,6-dimethyloctoxy)octadec-9-ene?
The IUPAC name of (Z)-1-(2,6-dimethyloctoxy)octadec-9-ene (CID 166045726) is (Z)-1-(2,6-dimethyloctoxy)octadec-9-ene.
What is the SMILES notation for (Z)-1-(2,6-dimethyloctoxy)octadec-9-ene?
The canonical SMILES for (Z)-1-(2,6-dimethyloctoxy)octadec-9-ene is CCCCCCCC/C=C\CCCCCCCCOCC(C)CCCC(C)CC.
What is the InChIKey of (Z)-1-(2,6-dimethyloctoxy)octadec-9-ene?
The InChIKey is MRIGMPSVXOGXPP-YPKPFQOOSA-N. The full InChI is InChI=1S/C28H56O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29-26-28(4)24-22-23-27(3)6-2/h13-14,27-28H,5-12,15-26H2,1-4H3/b14-13-.
What are the key properties of (Z)-1-(2,6-dimethyloctoxy)octadec-9-ene?
(Z)-1-(2,6-dimethyloctoxy)octadec-9-ene has a molecular weight of 408.76 g/mol, XLogP of 9.89, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2,6-dimethyloctoxy)octadec-9-ene is sourced from PubChem (CID 166045726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).