4-(2-ethoxypropan-2-yl)-1-methoxy-5-prop-1-enyldodecane

C21H42O2 — CID 151021454

IUPAC4-(2-ethoxypropan-2-yl)-1-methoxy-5-prop-1-enyldodecane
SMILESCC=CC(CCCCCCC)C(CCCOC)C(C)(C)OCC
InChIInChI=1S/C21H42O2/c1-7-10-11-12-13-16-19(15-8-2)20(17-14-18-22-6)21(4,5)23-9-3/h8,15,19-20H,7,9-14,16-18H2,1-6H3
InChIKeyLYDPWVYCUQWBAX-UHFFFAOYSA-N
MW326.57 g/mol
LogP6.40
Rot. Bonds15

About 4-(2-ethoxypropan-2-yl)-1-methoxy-5-prop-1-enyldodecane

4-(2-ethoxypropan-2-yl)-1-methoxy-5-prop-1-enyldodecane (PubChem CID 151021454) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 4-(2-ethoxypropan-2-yl)-1-methoxy-5-prop-1-enyldodecane.

Molecular Properties

Compound Name4-(2-ethoxypropan-2-yl)-1-methoxy-5-prop-1-enyldodecane
PubChem CID151021454
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name4-(2-ethoxypropan-2-yl)-1-methoxy-5-prop-1-enyldodecane
SMILESCC=CC(CCCCCCC)C(CCCOC)C(C)(C)OCC
InChIInChI=1S/C21H42O2/c1-7-10-11-12-13-16-19(15-8-2)20(17-14-18-22-6)21(4,5)23-9-3/h8,15,19-20H,7,9-14,16-18H2,1-6H3
InChIKeyLYDPWVYCUQWBAX-UHFFFAOYSA-N
XLogP6.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 56.40
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

(1R,4E,8E,12S,14R)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,8-diene
CID 5472850
(6E,16Z)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,16-diene
CID 445467
(E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-4-ene
CID 73437573
(6E,12E,16E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,12,16-triene
CID 73437596
(4E,24E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,24-diene
CID 73437600
(E,6S,10R,15R,19R,23R)-27-methoxy-2,6,10,15,19,23,27-heptamethyloctacos-8-ene
CID 163201250
(6R,8E,10R,12E,14S,16E,19R,20E,23S,27S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-8,12,16,20-tetraene
CID 163201263
2,15-Heptadecadiene, 9-(ethoxymethyl)-
CID 5364630
2-[(E)-2-ethenyloct-5-enyl]-3-[3-(oxiran-2-yl)butyl]oxirane
CID 58891782
2-[(E)-2-ethenylnon-5-enyl]-3-[3-(oxiran-2-yl)butyl]oxirane
CID 58891783
(5E,8E)-2-[(4Z,7E)-cyclododeca-4,7-dien-1-yl]-2,6,10,10-tetramethyl-1-oxacyclododeca-5,8-diene
CID 66649819
2-Cyclododeca-4,7-dien-1-yl-2,6,10,10-tetramethyl-1-oxacyclododeca-5,8-diene
CID 66649820

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxypropan-2-yl)-1-methoxy-5-prop-1-enyldodecane?
The IUPAC name of 4-(2-ethoxypropan-2-yl)-1-methoxy-5-prop-1-enyldodecane (CID 151021454) is 4-(2-ethoxypropan-2-yl)-1-methoxy-5-prop-1-enyldodecane.
What is the SMILES notation for 4-(2-ethoxypropan-2-yl)-1-methoxy-5-prop-1-enyldodecane?
The canonical SMILES for 4-(2-ethoxypropan-2-yl)-1-methoxy-5-prop-1-enyldodecane is CC=CC(CCCCCCC)C(CCCOC)C(C)(C)OCC.
What is the InChIKey of 4-(2-ethoxypropan-2-yl)-1-methoxy-5-prop-1-enyldodecane?
The InChIKey is LYDPWVYCUQWBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-7-10-11-12-13-16-19(15-8-2)20(17-14-18-22-6)21(4,5)23-9-3/h8,15,19-20H,7,9-14,16-18H2,1-6H3.
What are the key properties of 4-(2-ethoxypropan-2-yl)-1-methoxy-5-prop-1-enyldodecane?
4-(2-ethoxypropan-2-yl)-1-methoxy-5-prop-1-enyldodecane has a molecular weight of 326.57 g/mol, XLogP of 6.40, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxypropan-2-yl)-1-methoxy-5-prop-1-enyldodecane is sourced from PubChem (CID 151021454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).