[4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone

C29H36O4 — CID 58732511

IUPAC[4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone
SMILESC/C(=C\COC1CCCCO1)CC/C=C(\C)COCc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C29H36O4/c1-23(18-20-33-28-13-6-7-19-32-28)9-8-10-24(2)21-31-22-25-14-16-27(17-15-25)29(30)26-11-4-3-5-12-26/h3-5,10-12,14-18,28H,6-9,13,19-22H2,1-2H3/b23-18+,24-10+
InChIKeyGIZYQMJXOXQYTM-FZCHCXGASA-N
MW448.60 g/mol
LogP6.65
Rot. Bonds12

About [4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone

[4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone (PubChem CID 58732511) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is [4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone
PubChem CID58732511
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Name[4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone
SMILESC/C(=C\COC1CCCCO1)CC/C=C(\C)COCc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C29H36O4/c1-23(18-20-33-28-13-6-7-19-32-28)9-8-10-24(2)21-31-22-25-14-16-27(17-15-25)29(30)26-11-4-3-5-12-26/h3-5,10-12,14-18,28H,6-9,13,19-22H2,1-2H3/b23-18+,24-10+
InChIKeyGIZYQMJXOXQYTM-FZCHCXGASA-N
XLogP6.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone with MolForge

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Launch Full Analysis

Related Compounds

[(2E,6Z)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] acetate
CID 10469860
1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one
CID 54117714
[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate
CID 11246822
2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
CID 54387343
(2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol
CID 23583724
(2Z,6Z)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol
CID 122523167
[(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate
CID 118148188
2-[(E)-6-cyclopropylidene-3-methylhex-2-enoxy]oxane
CID 56851675
3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol
CID 67848539
2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-ol
CID 70162877
methyl (Z)-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-(oxan-2-yloxy)but-2-enoate
CID 10992130
2-[(2E,6Z)-7-(fluoromethyl)-3,11-dimethyldodeca-2,6,10-trienoxy]oxane
CID 25227676

Frequently Asked Questions

What is the IUPAC name of [4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone?
The IUPAC name of [4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone (CID 58732511) is [4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone is C/C(=C\COC1CCCCO1)CC/C=C(\C)COCc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone?
The InChIKey is GIZYQMJXOXQYTM-FZCHCXGASA-N. The full InChI is InChI=1S/C29H36O4/c1-23(18-20-33-28-13-6-7-19-32-28)9-8-10-24(2)21-31-22-25-14-16-27(17-15-25)29(30)26-11-4-3-5-12-26/h3-5,10-12,14-18,28H,6-9,13,19-22H2,1-2H3/b23-18+,24-10+.
What are the key properties of [4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone?
[4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone has a molecular weight of 448.60 g/mol, XLogP of 6.65, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone is sourced from PubChem (CID 58732511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).