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

C34H56O6 — CID 177246709

IUPAC[4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate
SMILESCCCCC(C)CCC(=O)Oc1cc(OC(=O)CCC(C)CCCC)c(C)c(OC(=O)CCC(C)CCCC)c1
InChIInChI=1S/C34H56O6/c1-8-11-14-25(4)17-20-32(35)38-29-23-30(39-33(36)21-18-26(5)15-12-9-2)28(7)31(24-29)40-34(37)22-19-27(6)16-13-10-3/h23-27H,8-22H2,1-7H3
InChIKeyXFBMKXXQORPBNW-UHFFFAOYSA-N
MW560.82 g/mol
LogP9.53
Rot. Bonds21

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

[4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate (PubChem CID 177246709) has the molecular formula C34H56O6 and a molecular weight of 560.82 g/mol. Its IUPAC name is [4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate.

Molecular Properties

Compound Name[4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate
PubChem CID177246709
Molecular FormulaC34H56O6
Molecular Weight560.82 g/mol
Exact Mass560.41
IUPAC Name[4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate
SMILESCCCCC(C)CCC(=O)Oc1cc(OC(=O)CCC(C)CCCC)c(C)c(OC(=O)CCC(C)CCCC)c1
InChIInChI=1S/C34H56O6/c1-8-11-14-25(4)17-20-32(35)38-29-23-30(39-33(36)21-18-26(5)15-12-9-2)28(7)31(24-29)40-34(37)22-19-27(6)16-13-10-3/h23-27H,8-22H2,1-7H3
InChIKeyXFBMKXXQORPBNW-UHFFFAOYSA-N
XLogP9.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-formyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate
CID 177246730
[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
ethyl (4S)-4-methylnonanoate
CID 92950939
[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
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
(2,3,5-trimethylphenyl) octanoate
CID 177246695
2-hydroxy-6-methyldecan-3-one
CID 91029321

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate?
The IUPAC name of [4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate (CID 177246709) is [4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate.
What is the SMILES notation for [4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate?
The canonical SMILES for [4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate is CCCCC(C)CCC(=O)Oc1cc(OC(=O)CCC(C)CCCC)c(C)c(OC(=O)CCC(C)CCCC)c1.
What is the InChIKey of [4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate?
The InChIKey is XFBMKXXQORPBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O6/c1-8-11-14-25(4)17-20-32(35)38-29-23-30(39-33(36)21-18-26(5)15-12-9-2)28(7)31(24-29)40-34(37)22-19-27(6)16-13-10-3/h23-27H,8-22H2,1-7H3.
What are the key properties of [4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate?
[4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate has a molecular weight of 560.82 g/mol, XLogP of 9.53, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate is sourced from PubChem (CID 177246709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).