[4-formyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate

C34H54O7 — CID 177246730

IUPAC[4-formyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate
SMILESCCCCC(C)CCC(=O)Oc1cc(OC(=O)CCC(C)CCCC)c(C=O)c(OC(=O)CCC(C)CCCC)c1
InChIInChI=1S/C34H54O7/c1-7-10-13-25(4)16-19-32(36)39-28-22-30(40-33(37)20-17-26(5)14-11-8-2)29(24-35)31(23-28)41-34(38)21-18-27(6)15-12-9-3/h22-27H,7-21H2,1-6H3
InChIKeyRQVAMTSMWPFIPA-UHFFFAOYSA-N
MW574.80 g/mol
LogP9.03
Rot. Bonds22

About [4-formyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate

[4-formyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate (PubChem CID 177246730) has the molecular formula C34H54O7 and a molecular weight of 574.80 g/mol. Its IUPAC name is [4-formyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate.

Molecular Properties

Compound Name[4-formyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate
PubChem CID177246730
Molecular FormulaC34H54O7
Molecular Weight574.80 g/mol
Exact Mass574.39
IUPAC Name[4-formyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate
SMILESCCCCC(C)CCC(=O)Oc1cc(OC(=O)CCC(C)CCCC)c(C=O)c(OC(=O)CCC(C)CCCC)c1
InChIInChI=1S/C34H54O7/c1-7-10-13-25(4)16-19-32(36)39-28-22-30(40-33(37)20-17-26(5)14-11-8-2)29(24-35)31(23-28)41-34(38)21-18-27(6)15-12-9-3/h22-27H,7-21H2,1-6H3
InChIKeyRQVAMTSMWPFIPA-UHFFFAOYSA-N
XLogP9.03
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.80
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate
CID 177246709
[3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate
CID 177246682
(3-methoxy-5-methylphenyl) 4-methylnonanoate
CID 177246677
[3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate
CID 177246683
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
4-methyloctanoyl nonanoate
CID 56983372
azane;methyl 4-methylhexadecanoate
CID 174610409
[3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate
CID 102446570
(2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate
CID 87531797
(3,5-dihydroxyphenyl) pentanoate
CID 67920605
ethyl (4S)-4-methylnonanoate
CID 92950939
dimethyl 4,9-dimethyldodecanedioate
CID 102494316

Frequently Asked Questions

What is the IUPAC name of [4-formyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate?
The IUPAC name of [4-formyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate (CID 177246730) is [4-formyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate.
What is the SMILES notation for [4-formyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate?
The canonical SMILES for [4-formyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate is CCCCC(C)CCC(=O)Oc1cc(OC(=O)CCC(C)CCCC)c(C=O)c(OC(=O)CCC(C)CCCC)c1.
What is the InChIKey of [4-formyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate?
The InChIKey is RQVAMTSMWPFIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O7/c1-7-10-13-25(4)16-19-32(36)39-28-22-30(40-33(37)20-17-26(5)14-11-8-2)29(24-35)31(23-28)41-34(38)21-18-27(6)15-12-9-3/h22-27H,7-21H2,1-6H3.
What are the key properties of [4-formyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate?
[4-formyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate has a molecular weight of 574.80 g/mol, XLogP of 9.03, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-formyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate is sourced from PubChem (CID 177246730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).