[6-methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate

C19H32O4 — CID 123459808

IUPAC[6-methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate
SMILESCC(=CCOC1CCCCO1)CCC=CCOC(=O)C(C)(C)C
InChIInChI=1S/C19H32O4/c1-16(12-15-22-17-11-7-9-13-21-17)10-6-5-8-14-23-18(20)19(2,3)4/h5,8,12,17H,6-7,9-11,13-15H2,1-4H3
InChIKeyWELQKVOQHACSAC-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.40
Rot. Bonds8

About [6-methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate

[6-methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate (PubChem CID 123459808) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is [6-methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate
PubChem CID123459808
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name[6-methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate
SMILESCC(=CCOC1CCCCO1)CCC=CCOC(=O)C(C)(C)C
InChIInChI=1S/C19H32O4/c1-16(12-15-22-17-11-7-9-13-21-17)10-6-5-8-14-23-18(20)19(2,3)4/h5,8,12,17H,6-7,9-11,13-15H2,1-4H3
InChIKeyWELQKVOQHACSAC-UHFFFAOYSA-N
XLogP4.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

all-trans-Farnesol Tetrahydropyranyl Ether
CID 10638386
2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]tetrahydropyran
CID 10861694
ethyl (4E,8E)-4,8-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
CID 14214227
(5E,9E)-6,10-dimethyl-11-(oxan-2-yloxy)undeca-5,9-dien-2-one
CID 10085835
Farnesol tetrahydropyranyl ether
CID 54481143
tetrahydro-2-[[(2Z,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]oxy]-2H-pyran
CID 70394574
methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 5469965
ethyl (Z)-3-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate
CID 5469969
ethyl (E)-7-methyl-8-tetrahydropyran-2-yloxy-oct-6-en-2-ynoate
CID 5387846
2-[(2E,5E,9E)-6,10,14-trimethyl-2-[2-(oxan-2-yloxy)ethylidene]pentadeca-5,9,13-trienoxy]oxane
CID 11005259
methyl (E)-6-(oxan-2-yloxy)hex-4-enoate
CID 13860243
methyl (E)-6-(oxan-2-yloxy)hex-2-enoate
CID 14462366

Frequently Asked Questions

What is the IUPAC name of [6-methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate?
The IUPAC name of [6-methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate (CID 123459808) is [6-methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [6-methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [6-methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate is CC(=CCOC1CCCCO1)CCC=CCOC(=O)C(C)(C)C.
What is the InChIKey of [6-methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate?
The InChIKey is WELQKVOQHACSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-16(12-15-22-17-11-7-9-13-21-17)10-6-5-8-14-23-18(20)19(2,3)4/h5,8,12,17H,6-7,9-11,13-15H2,1-4H3.
What are the key properties of [6-methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate?
[6-methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate has a molecular weight of 324.46 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 123459808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).