(3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate

C40H64O4 — CID 59372710

IUPAC(3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate
SMILESCCCCCCCCCCCCOc1cc(COC(=O)c2cc(C)cc(C)c2)cc(OCCCCCCCCCCCC)c1
InChIInChI=1S/C40H64O4/c1-5-7-9-11-13-15-17-19-21-23-25-42-38-30-36(33-44-40(41)37-28-34(3)27-35(4)29-37)31-39(32-38)43-26-24-22-20-18-16-14-12-10-8-6-2/h27-32H,5-26,33H2,1-4H3
InChIKeyWQUMWXAQHKIYKB-UHFFFAOYSA-N
MW608.95 g/mol
LogP12.26
Rot. Bonds27

About (3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate

(3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate (PubChem CID 59372710) has the molecular formula C40H64O4 and a molecular weight of 608.95 g/mol. Its IUPAC name is (3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate.

Molecular Properties

Compound Name(3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate
PubChem CID59372710
Molecular FormulaC40H64O4
Molecular Weight608.95 g/mol
Exact Mass608.48
IUPAC Name(3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate
SMILESCCCCCCCCCCCCOc1cc(COC(=O)c2cc(C)cc(C)c2)cc(OCCCCCCCCCCCC)c1
InChIInChI=1S/C40H64O4/c1-5-7-9-11-13-15-17-19-21-23-25-42-38-30-36(33-44-40(41)37-28-34(3)27-35(4)29-37)31-39(32-38)43-26-24-22-20-18-16-14-12-10-8-6-2/h27-32H,5-26,33H2,1-4H3
InChIKeyWQUMWXAQHKIYKB-UHFFFAOYSA-N
XLogP12.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.95
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexoxyethyl 3,5-dimethylbenzoate
CID 140608548
lithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane
CID 158398283
(3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate
CID 166142956
(3-dodecoxy-5-octadecoxyphenyl)methyl 4-bromobutanoate
CID 166142824
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
3,5-di(pentadecoxy)benzamide
CID 69275649
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate
CID 102270700
(3,5-dipentoxyphenyl)methanol
CID 121005447
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796

Frequently Asked Questions

What is the IUPAC name of (3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate?
The IUPAC name of (3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate (CID 59372710) is (3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate.
What is the SMILES notation for (3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate?
The canonical SMILES for (3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate is CCCCCCCCCCCCOc1cc(COC(=O)c2cc(C)cc(C)c2)cc(OCCCCCCCCCCCC)c1.
What is the InChIKey of (3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate?
The InChIKey is WQUMWXAQHKIYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64O4/c1-5-7-9-11-13-15-17-19-21-23-25-42-38-30-36(33-44-40(41)37-28-34(3)27-35(4)29-37)31-39(32-38)43-26-24-22-20-18-16-14-12-10-8-6-2/h27-32H,5-26,33H2,1-4H3.
What are the key properties of (3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate?
(3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate has a molecular weight of 608.95 g/mol, XLogP of 12.26, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate is sourced from PubChem (CID 59372710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).