1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane

C31H62O4 — CID 166757935

IUPAC1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane
SMILESCCCCCCCCCOC(CCC)=C(OCCCCCCCCC)OCOCCCCCCC
InChIInChI=1S/C31H62O4/c1-5-9-12-15-17-20-23-27-33-30(25-8-4)31(34-28-24-21-18-16-13-10-6-2)35-29-32-26-22-19-14-11-7-3/h5-29H2,1-4H3
InChIKeyVFMJJNAWCWYREE-UHFFFAOYSA-N
MW498.83 g/mol
LogP10.45
Rot. Bonds29

About 1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane

1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane (PubChem CID 166757935) has the molecular formula C31H62O4 and a molecular weight of 498.83 g/mol. Its IUPAC name is 1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane.

Molecular Properties

Compound Name1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane
PubChem CID166757935
Molecular FormulaC31H62O4
Molecular Weight498.83 g/mol
Exact Mass498.46
IUPAC Name1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane
SMILESCCCCCCCCCOC(CCC)=C(OCCCCCCCCC)OCOCCCCCCC
InChIInChI=1S/C31H62O4/c1-5-9-12-15-17-20-23-27-33-30(25-8-4)31(34-28-24-21-18-16-13-10-6-2)35-29-32-26-22-19-14-11-7-3/h5-29H2,1-4H3
InChIKeyVFMJJNAWCWYREE-UHFFFAOYSA-N
XLogP10.45
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.83
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]heptane
CID 166757505
1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]octane
CID 166758903
1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene
CID 166757816
1-[1-decoxy-1-(ethoxymethoxy)pent-1-en-2-yl]oxydecane
CID 166757252
1-(methoxymethoxy)-1,2-dipentoxypent-1-ene
CID 166757454
1-(butoxymethoxy)-1,2-dipropoxyhept-1-ene
CID 166757268
(Z)-1,2-diethoxy-1-(hexoxymethoxy)hept-1-ene
CID 166757303
1-[[(Z)-1,2-dimethoxypent-1-enoxy]methoxy]nonane
CID 166757236
1-(methoxymethoxy)-1,2-dipentoxyundec-1-ene
CID 166758186
1-[1-(methoxymethoxy)-1-octoxyhex-1-en-2-yl]oxyoctane
CID 166758231
1-[1-decoxy-1-(methoxymethoxy)hex-1-en-2-yl]oxydecane
CID 166757652
1-(methoxymethoxy)-1,2-di(nonoxy)dodec-1-ene
CID 166757481

Frequently Asked Questions

What is the IUPAC name of 1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane?
The IUPAC name of 1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane (CID 166757935) is 1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane.
What is the SMILES notation for 1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane?
The canonical SMILES for 1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane is CCCCCCCCCOC(CCC)=C(OCCCCCCCCC)OCOCCCCCCC.
What is the InChIKey of 1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane?
The InChIKey is VFMJJNAWCWYREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O4/c1-5-9-12-15-17-20-23-27-33-30(25-8-4)31(34-28-24-21-18-16-13-10-6-2)35-29-32-26-22-19-14-11-7-3/h5-29H2,1-4H3.
What are the key properties of 1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane?
1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane has a molecular weight of 498.83 g/mol, XLogP of 10.45, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane is sourced from PubChem (CID 166757935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).