2-[bis(2-methylheptan-2-ylperoxy)methyl]furan;5-methylfuran-3-carbaldehyde

C27H44O7 — CID 88846594

IUPAC2-[bis(2-methylheptan-2-ylperoxy)methyl]furan;5-methylfuran-3-carbaldehyde
SMILESCCCCCC(C)(C)OOC(OOC(C)(C)CCCCC)c1ccco1.Cc1cc(C=O)co1
InChIInChI=1S/C21H38O5.C6H6O2/c1-7-9-11-15-20(3,4)25-23-19(18-14-13-17-22-18)24-26-21(5,6)16-12-10-8-2;1-5-2-6(3-7)4-8-5/h13-14,17,19H,7-12,15-16H2,1-6H3;2-4H,1H3
InChIKeyBKHBMARIRLUDRF-UHFFFAOYSA-N
MW480.64 g/mol
LogP8.29
Rot. Bonds16

About 2-[bis(2-methylheptan-2-ylperoxy)methyl]furan;5-methylfuran-3-carbaldehyde

2-[bis(2-methylheptan-2-ylperoxy)methyl]furan;5-methylfuran-3-carbaldehyde (PubChem CID 88846594) has the molecular formula C27H44O7 and a molecular weight of 480.64 g/mol. Its IUPAC name is 2-[bis(2-methylheptan-2-ylperoxy)methyl]furan;5-methylfuran-3-carbaldehyde.

Molecular Properties

Compound Name2-[bis(2-methylheptan-2-ylperoxy)methyl]furan;5-methylfuran-3-carbaldehyde
PubChem CID88846594
Molecular FormulaC27H44O7
Molecular Weight480.64 g/mol
Exact Mass480.31
IUPAC Name2-[bis(2-methylheptan-2-ylperoxy)methyl]furan;5-methylfuran-3-carbaldehyde
SMILESCCCCCC(C)(C)OOC(OOC(C)(C)CCCCC)c1ccco1.Cc1cc(C=O)co1
InChIInChI=1S/C21H38O5.C6H6O2/c1-7-9-11-15-20(3,4)25-23-19(18-14-13-17-22-18)24-26-21(5,6)16-12-10-8-2;1-5-2-6(3-7)4-8-5/h13-14,17,19H,7-12,15-16H2,1-6H3;2-4H,1H3
InChIKeyBKHBMARIRLUDRF-UHFFFAOYSA-N
XLogP8.29
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

5-methylfuran-3-carbaldehyde
CID 3796816
2-(furan-2-yl)tridecanal
CID 175449616
2-(dipropoxymethyl)furan
CID 14296431
N-[1-(furan-2-yl)ethyl]nonan-1-amine
CID 43535684
N-[(1R)-1-(furan-2-yl)ethyl]octan-1-amine
CID 81403081
1-(furan-2-yl)decan-1-amine
CID 62716123
(1S)-1-(furan-2-yl)octan-1-amine
CID 98686139
1-[1-(furan-2-yl)ethylamino]-2-methylpentan-2-ol
CID 115719475
2-methyl-4-[(E)-tetradec-1-enyl]furan
CID 91799260
CID 171374623
CID 171374623
1-(furan-2-yl)decan-1-ol
CID 11085452
2-nonan-2-ylfuran
CID 160791396

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylheptan-2-ylperoxy)methyl]furan;5-methylfuran-3-carbaldehyde?
The IUPAC name of 2-[bis(2-methylheptan-2-ylperoxy)methyl]furan;5-methylfuran-3-carbaldehyde (CID 88846594) is 2-[bis(2-methylheptan-2-ylperoxy)methyl]furan;5-methylfuran-3-carbaldehyde.
What is the SMILES notation for 2-[bis(2-methylheptan-2-ylperoxy)methyl]furan;5-methylfuran-3-carbaldehyde?
The canonical SMILES for 2-[bis(2-methylheptan-2-ylperoxy)methyl]furan;5-methylfuran-3-carbaldehyde is CCCCCC(C)(C)OOC(OOC(C)(C)CCCCC)c1ccco1.Cc1cc(C=O)co1.
What is the InChIKey of 2-[bis(2-methylheptan-2-ylperoxy)methyl]furan;5-methylfuran-3-carbaldehyde?
The InChIKey is BKHBMARIRLUDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5.C6H6O2/c1-7-9-11-15-20(3,4)25-23-19(18-14-13-17-22-18)24-26-21(5,6)16-12-10-8-2;1-5-2-6(3-7)4-8-5/h13-14,17,19H,7-12,15-16H2,1-6H3;2-4H,1H3.
What are the key properties of 2-[bis(2-methylheptan-2-ylperoxy)methyl]furan;5-methylfuran-3-carbaldehyde?
2-[bis(2-methylheptan-2-ylperoxy)methyl]furan;5-methylfuran-3-carbaldehyde has a molecular weight of 480.64 g/mol, XLogP of 8.29, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methylheptan-2-ylperoxy)methyl]furan;5-methylfuran-3-carbaldehyde is sourced from PubChem (CID 88846594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).