propan-2-yl 3-methoxy-4-octadecoxybenzoate

C29H50O4 — CID 170945921

IUPACpropan-2-yl 3-methoxy-4-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)OC(C)C)cc1OC
InChIInChI=1S/C29H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-27-22-21-26(24-28(27)31-4)29(30)33-25(2)3/h21-22,24-25H,5-20,23H2,1-4H3
InChIKeyJHOXAOMXHXCZNX-UHFFFAOYSA-N
MW462.72 g/mol
LogP8.90
Rot. Bonds21

About propan-2-yl 3-methoxy-4-octadecoxybenzoate

propan-2-yl 3-methoxy-4-octadecoxybenzoate (PubChem CID 170945921) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is propan-2-yl 3-methoxy-4-octadecoxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 3-methoxy-4-octadecoxybenzoate
PubChem CID170945921
Molecular FormulaC29H50O4
Molecular Weight462.72 g/mol
Exact Mass462.37
IUPAC Namepropan-2-yl 3-methoxy-4-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)OC(C)C)cc1OC
InChIInChI=1S/C29H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-27-22-21-26(24-28(27)31-4)29(30)33-25(2)3/h21-22,24-25H,5-20,23H2,1-4H3
InChIKeyJHOXAOMXHXCZNX-UHFFFAOYSA-N
XLogP8.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 58.90
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

propan-2-yl 4-decoxy-3-methoxybenzoate
CID 170945925
propan-2-yl 3,4-dipropoxybenzoate
CID 82550237
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
[(2R)-1-amino-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate
CID 2600269
methyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate
CID 19861864
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
3,4-di(tridecoxy)benzoic acid
CID 66940296
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
[4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101077333

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-methoxy-4-octadecoxybenzoate?
The IUPAC name of propan-2-yl 3-methoxy-4-octadecoxybenzoate (CID 170945921) is propan-2-yl 3-methoxy-4-octadecoxybenzoate.
What is the SMILES notation for propan-2-yl 3-methoxy-4-octadecoxybenzoate?
The canonical SMILES for propan-2-yl 3-methoxy-4-octadecoxybenzoate is CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)OC(C)C)cc1OC.
What is the InChIKey of propan-2-yl 3-methoxy-4-octadecoxybenzoate?
The InChIKey is JHOXAOMXHXCZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-27-22-21-26(24-28(27)31-4)29(30)33-25(2)3/h21-22,24-25H,5-20,23H2,1-4H3.
What are the key properties of propan-2-yl 3-methoxy-4-octadecoxybenzoate?
propan-2-yl 3-methoxy-4-octadecoxybenzoate has a molecular weight of 462.72 g/mol, XLogP of 8.90, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methoxy-4-octadecoxybenzoate is sourced from PubChem (CID 170945921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).