5-methyl-4,4-bis(pentoxymethyl)hex-1-ene

C19H38O2 — CID 176894839

IUPAC5-methyl-4,4-bis(pentoxymethyl)hex-1-ene
SMILESC=CCC(COCCCCC)(COCCCCC)C(C)C
InChIInChI=1S/C19H38O2/c1-6-9-11-14-20-16-19(13-8-3,18(4)5)17-21-15-12-10-7-2/h8,18H,3,6-7,9-17H2,1-2,4-5H3
InChIKeySEQDWWICZSLOLA-UHFFFAOYSA-N
MW298.51 g/mol
LogP5.62
Rot. Bonds15

About 5-methyl-4,4-bis(pentoxymethyl)hex-1-ene

5-methyl-4,4-bis(pentoxymethyl)hex-1-ene (PubChem CID 176894839) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is 5-methyl-4,4-bis(pentoxymethyl)hex-1-ene.

Molecular Properties

Compound Name5-methyl-4,4-bis(pentoxymethyl)hex-1-ene
PubChem CID176894839
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name5-methyl-4,4-bis(pentoxymethyl)hex-1-ene
SMILESC=CCC(COCCCCC)(COCCCCC)C(C)C
InChIInChI=1S/C19H38O2/c1-6-9-11-14-20-16-19(13-8-3,18(4)5)17-21-15-12-10-7-2/h8,18H,3,6-7,9-17H2,1-2,4-5H3
InChIKeySEQDWWICZSLOLA-UHFFFAOYSA-N
XLogP5.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[3-methyl-2,2-bis(pentoxymethyl)butyl]cyclohexane
CID 22372585
buta-1,3-diene;1-pentoxypentane
CID 87924219
3-iodoprop-1-ene;1-pentoxypentane
CID 87527581
4,4-diethyl-5-methylhex-1-ene
CID 23384984
(1-heptoxy-2-methylpent-4-en-2-yl)benzene
CID 163895565
1-prop-2-enoxypentane;zirconium
CID 175164581
ethene;1-prop-2-enoxypentane;hydrate
CID 174881313
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4,4-bis(pentoxymethyl)hex-1-ene?
The IUPAC name of 5-methyl-4,4-bis(pentoxymethyl)hex-1-ene (CID 176894839) is 5-methyl-4,4-bis(pentoxymethyl)hex-1-ene.
What is the SMILES notation for 5-methyl-4,4-bis(pentoxymethyl)hex-1-ene?
The canonical SMILES for 5-methyl-4,4-bis(pentoxymethyl)hex-1-ene is C=CCC(COCCCCC)(COCCCCC)C(C)C.
What is the InChIKey of 5-methyl-4,4-bis(pentoxymethyl)hex-1-ene?
The InChIKey is SEQDWWICZSLOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-6-9-11-14-20-16-19(13-8-3,18(4)5)17-21-15-12-10-7-2/h8,18H,3,6-7,9-17H2,1-2,4-5H3.
What are the key properties of 5-methyl-4,4-bis(pentoxymethyl)hex-1-ene?
5-methyl-4,4-bis(pentoxymethyl)hex-1-ene has a molecular weight of 298.51 g/mol, XLogP of 5.62, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4,4-bis(pentoxymethyl)hex-1-ene is sourced from PubChem (CID 176894839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).