methyl 3-pentadecoxy-5-undecoxybenzoate

C34H60O4 — CID 166142932

IUPACmethyl 3-pentadecoxy-5-undecoxybenzoate
SMILESCCCCCCCCCCCCCCCOc1cc(OCCCCCCCCCCC)cc(C(=O)OC)c1
InChIInChI=1S/C34H60O4/c1-4-6-8-10-12-14-15-16-17-19-21-23-25-27-38-33-29-31(34(35)36-3)28-32(30-33)37-26-24-22-20-18-13-11-9-7-5-2/h28-30H,4-27H2,1-3H3
InChIKeyPCZVLDBNANZTMF-UHFFFAOYSA-N
MW532.85 g/mol
LogP10.85
Rot. Bonds27

About methyl 3-pentadecoxy-5-undecoxybenzoate

methyl 3-pentadecoxy-5-undecoxybenzoate (PubChem CID 166142932) has the molecular formula C34H60O4 and a molecular weight of 532.85 g/mol. Its IUPAC name is methyl 3-pentadecoxy-5-undecoxybenzoate.

Molecular Properties

Compound Namemethyl 3-pentadecoxy-5-undecoxybenzoate
PubChem CID166142932
Molecular FormulaC34H60O4
Molecular Weight532.85 g/mol
Exact Mass532.45
IUPAC Namemethyl 3-pentadecoxy-5-undecoxybenzoate
SMILESCCCCCCCCCCCCCCCOc1cc(OCCCCCCCCCCC)cc(C(=O)OC)c1
InChIInChI=1S/C34H60O4/c1-4-6-8-10-12-14-15-16-17-19-21-23-25-27-38-33-29-31(34(35)36-3)28-32(30-33)37-26-24-22-20-18-13-11-9-7-5-2/h28-30H,4-27H2,1-3H3
InChIKeyPCZVLDBNANZTMF-UHFFFAOYSA-N
XLogP10.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.85
LogP ≤ 510.85
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

methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate
CID 140623567
methyl 3-octoxybenzoate
CID 72706029
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
3,5-di(pentadecoxy)benzamide
CID 69275649
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate
CID 102270700
methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
CID 67489475
methyl 3,5-bis(2-chloroethoxy)benzoate
CID 100923076
methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid
CID 19091781
methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102509272

Frequently Asked Questions

What is the IUPAC name of methyl 3-pentadecoxy-5-undecoxybenzoate?
The IUPAC name of methyl 3-pentadecoxy-5-undecoxybenzoate (CID 166142932) is methyl 3-pentadecoxy-5-undecoxybenzoate.
What is the SMILES notation for methyl 3-pentadecoxy-5-undecoxybenzoate?
The canonical SMILES for methyl 3-pentadecoxy-5-undecoxybenzoate is CCCCCCCCCCCCCCCOc1cc(OCCCCCCCCCCC)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-pentadecoxy-5-undecoxybenzoate?
The InChIKey is PCZVLDBNANZTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O4/c1-4-6-8-10-12-14-15-16-17-19-21-23-25-27-38-33-29-31(34(35)36-3)28-32(30-33)37-26-24-22-20-18-13-11-9-7-5-2/h28-30H,4-27H2,1-3H3.
What are the key properties of methyl 3-pentadecoxy-5-undecoxybenzoate?
methyl 3-pentadecoxy-5-undecoxybenzoate has a molecular weight of 532.85 g/mol, XLogP of 10.85, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pentadecoxy-5-undecoxybenzoate is sourced from PubChem (CID 166142932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).