1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]heptane

C21H42O4 — CID 166757505

IUPAC1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]heptane
SMILESCCCCCCCOCO/C(OCCCC)=C(/CCC)OCCCC
InChIInChI=1S/C21H42O4/c1-5-9-12-13-14-16-22-19-25-21(24-18-11-7-3)20(15-8-4)23-17-10-6-2/h5-19H2,1-4H3/b21-20-
InChIKeyGEHZTSDRAOREMU-MRCUWXFGSA-N
MW358.56 g/mol
LogP6.55
Rot. Bonds19

About 1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]heptane

1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]heptane (PubChem CID 166757505) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is 1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]heptane.

Molecular Properties

Compound Name1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]heptane
PubChem CID166757505
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Name1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]heptane
SMILESCCCCCCCOCO/C(OCCCC)=C(/CCC)OCCCC
InChIInChI=1S/C21H42O4/c1-5-9-12-13-14-16-22-19-25-21(24-18-11-7-3)20(15-8-4)23-17-10-6-2/h5-19H2,1-4H3/b21-20-
InChIKeyGEHZTSDRAOREMU-MRCUWXFGSA-N
XLogP6.55
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.56
LogP ≤ 56.55
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]octane
CID 166758903
1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane
CID 166757935
1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene
CID 166757816
1-[1-decoxy-1-(ethoxymethoxy)pent-1-en-2-yl]oxydecane
CID 166757252
1-(butoxymethoxy)-1,2-dipropoxyhept-1-ene
CID 166757268
1-(methoxymethoxy)-1,2-dipentoxypent-1-ene
CID 166757454
(Z)-1,2-diethoxy-1-(hexoxymethoxy)hept-1-ene
CID 166757303
1-[[(Z)-1,2-dimethoxypent-1-enoxy]methoxy]nonane
CID 166757236
1-[1-(methoxymethoxy)-1-octoxyhex-1-en-2-yl]oxyoctane
CID 166758231
(Z)-1,2-dibutoxy-1-(methoxymethoxy)dec-1-ene
CID 166757933
1-(methoxymethoxy)-1,2-dipentoxyundec-1-ene
CID 166758186
1-[1-decoxy-1-(methoxymethoxy)hex-1-en-2-yl]oxydecane
CID 166757652

Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]heptane?
The IUPAC name of 1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]heptane (CID 166757505) is 1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]heptane.
What is the SMILES notation for 1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]heptane?
The canonical SMILES for 1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]heptane is CCCCCCCOCO/C(OCCCC)=C(/CCC)OCCCC.
What is the InChIKey of 1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]heptane?
The InChIKey is GEHZTSDRAOREMU-MRCUWXFGSA-N. The full InChI is InChI=1S/C21H42O4/c1-5-9-12-13-14-16-22-19-25-21(24-18-11-7-3)20(15-8-4)23-17-10-6-2/h5-19H2,1-4H3/b21-20-.
What are the key properties of 1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]heptane?
1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]heptane has a molecular weight of 358.56 g/mol, XLogP of 6.55, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]heptane is sourced from PubChem (CID 166757505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).