3-(2-methylbutanoyloxy)propyl 2-(2,4-dimethylphenoxy)hexanoate;pentadec-13-enyl 2-methylbutanoate

C42H72O7 — CID 91399272

IUPAC3-(2-methylbutanoyloxy)propyl 2-(2,4-dimethylphenoxy)hexanoate;pentadec-13-enyl 2-methylbutanoate
SMILESCC=CCCCCCCCCCCCCOC(=O)C(C)CC.CCCCC(Oc1ccc(C)cc1C)C(=O)OCCCOC(=O)C(C)CC
InChIInChI=1S/C22H34O5.C20H38O2/c1-6-8-10-20(27-19-12-11-16(3)15-18(19)5)22(24)26-14-9-13-25-21(23)17(4)7-2;1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(3)5-2/h11-12,15,17,20H,6-10,13-14H2,1-5H3;4,6,19H,5,7-18H2,1-3H3
InChIKeyZYBDUPXEEQWVEZ-UHFFFAOYSA-N
MW689.03 g/mol
LogP11.21
Rot. Bonds27

About 3-(2-methylbutanoyloxy)propyl 2-(2,4-dimethylphenoxy)hexanoate;pentadec-13-enyl 2-methylbutanoate

3-(2-methylbutanoyloxy)propyl 2-(2,4-dimethylphenoxy)hexanoate;pentadec-13-enyl 2-methylbutanoate (PubChem CID 91399272) has the molecular formula C42H72O7 and a molecular weight of 689.03 g/mol. Its IUPAC name is 3-(2-methylbutanoyloxy)propyl 2-(2,4-dimethylphenoxy)hexanoate;pentadec-13-enyl 2-methylbutanoate.

Molecular Properties

Compound Name3-(2-methylbutanoyloxy)propyl 2-(2,4-dimethylphenoxy)hexanoate;pentadec-13-enyl 2-methylbutanoate
PubChem CID91399272
Molecular FormulaC42H72O7
Molecular Weight689.03 g/mol
Exact Mass688.53
IUPAC Name3-(2-methylbutanoyloxy)propyl 2-(2,4-dimethylphenoxy)hexanoate;pentadec-13-enyl 2-methylbutanoate
SMILESCC=CCCCCCCCCCCCCOC(=O)C(C)CC.CCCCC(Oc1ccc(C)cc1C)C(=O)OCCCOC(=O)C(C)CC
InChIInChI=1S/C22H34O5.C20H38O2/c1-6-8-10-20(27-19-12-11-16(3)15-18(19)5)22(24)26-14-9-13-25-21(23)17(4)7-2;1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(3)5-2/h11-12,15,17,20H,6-10,13-14H2,1-5H3;4,6,19H,5,7-18H2,1-3H3
InChIKeyZYBDUPXEEQWVEZ-UHFFFAOYSA-N
XLogP11.21
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.03
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethylphenoxy)-N-(2-methylpropyl)octanamide
CID 54249044
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)hexanamide
CID 20665661
(2,4-dimethylphenyl) 2-methylbutanoate
CID 20826576
3-(2,4-dimethylphenoxy)pentan-2-one
CID 54360521
2-(2,4-dimethylphenoxy)-N-propylbutanamide
CID 20682013
2-(2,4-dimethylphenoxy)-N-ethylbutanamide
CID 53289122
heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
2-(2,4-dimethylphenoxy)-N-propan-2-ylbutanamide
CID 53289143
2-(2,4-dimethylphenoxy)-N-methylbutanamide;4-(2,4-dimethylphenoxy)-N-methylbutanamide
CID 91570246
2-(2,4-dimethylphenoxy)butanoic acid;3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid;2-methylbenzoic acid;(E)-octadec-9-enoic acid
CID 91176929
2-(4-chloro-2-methylphenoxy)hexanoic acid
CID 23187169
bis(octadec-9-enyl) 2-methylbutanedioate
CID 90756490

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutanoyloxy)propyl 2-(2,4-dimethylphenoxy)hexanoate;pentadec-13-enyl 2-methylbutanoate?
The IUPAC name of 3-(2-methylbutanoyloxy)propyl 2-(2,4-dimethylphenoxy)hexanoate;pentadec-13-enyl 2-methylbutanoate (CID 91399272) is 3-(2-methylbutanoyloxy)propyl 2-(2,4-dimethylphenoxy)hexanoate;pentadec-13-enyl 2-methylbutanoate.
What is the SMILES notation for 3-(2-methylbutanoyloxy)propyl 2-(2,4-dimethylphenoxy)hexanoate;pentadec-13-enyl 2-methylbutanoate?
The canonical SMILES for 3-(2-methylbutanoyloxy)propyl 2-(2,4-dimethylphenoxy)hexanoate;pentadec-13-enyl 2-methylbutanoate is CC=CCCCCCCCCCCCCOC(=O)C(C)CC.CCCCC(Oc1ccc(C)cc1C)C(=O)OCCCOC(=O)C(C)CC.
What is the InChIKey of 3-(2-methylbutanoyloxy)propyl 2-(2,4-dimethylphenoxy)hexanoate;pentadec-13-enyl 2-methylbutanoate?
The InChIKey is ZYBDUPXEEQWVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5.C20H38O2/c1-6-8-10-20(27-19-12-11-16(3)15-18(19)5)22(24)26-14-9-13-25-21(23)17(4)7-2;1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(3)5-2/h11-12,15,17,20H,6-10,13-14H2,1-5H3;4,6,19H,5,7-18H2,1-3H3.
What are the key properties of 3-(2-methylbutanoyloxy)propyl 2-(2,4-dimethylphenoxy)hexanoate;pentadec-13-enyl 2-methylbutanoate?
3-(2-methylbutanoyloxy)propyl 2-(2,4-dimethylphenoxy)hexanoate;pentadec-13-enyl 2-methylbutanoate has a molecular weight of 689.03 g/mol, XLogP of 11.21, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutanoyloxy)propyl 2-(2,4-dimethylphenoxy)hexanoate;pentadec-13-enyl 2-methylbutanoate is sourced from PubChem (CID 91399272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).