[(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate

C40H58O4 — CID 57219941

IUPAC[(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate
SMILESCCCCCCCCCCCCCCCCCOc1ccc2c(OCc3ccc(C(=O)OC[C@H](C)CC)cc3)cccc2c1
InChIInChI=1S/C40H58O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-42-37-27-28-38-36(30-37)21-20-22-39(38)43-32-34-23-25-35(26-24-34)40(41)44-31-33(3)5-2/h20-28,30,33H,4-19,29,31-32H2,1-3H3/t33-/m1/s1
InChIKeyYATKPCLMZRBAPC-MGBGTMOVSA-N
MW602.90 g/mol
LogP11.87
Rot. Bonds24

About [(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate

[(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate (PubChem CID 57219941) has the molecular formula C40H58O4 and a molecular weight of 602.90 g/mol. Its IUPAC name is [(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate.

Molecular Properties

Compound Name[(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate
PubChem CID57219941
Molecular FormulaC40H58O4
Molecular Weight602.90 g/mol
Exact Mass602.43
IUPAC Name[(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate
SMILESCCCCCCCCCCCCCCCCCOc1ccc2c(OCc3ccc(C(=O)OC[C@H](C)CC)cc3)cccc2c1
InChIInChI=1S/C40H58O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-42-37-27-28-38-36(30-37)21-20-22-39(38)43-32-34-23-25-35(26-24-34)40(41)44-31-33(3)5-2/h20-28,30,33H,4-19,29,31-32H2,1-3H3/t33-/m1/s1
InChIKeyYATKPCLMZRBAPC-MGBGTMOVSA-N
XLogP11.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.90
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate with MolForge

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Related Compounds

(3R)-3-methyl-1-[4-[(6-octoxynaphthalen-1-yl)oxymethyl]phenyl]pentan-1-one
CID 57266006
[(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847649
[(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate
CID 14573552
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
(3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one
CID 54303273
[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate
CID 14533580
[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102437385
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
1,6-dipentoxynaphthalene
CID 22144299
[(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847695
[(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136748050
2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 70358635

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate?
The IUPAC name of [(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate (CID 57219941) is [(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate.
What is the SMILES notation for [(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate?
The canonical SMILES for [(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate is CCCCCCCCCCCCCCCCCOc1ccc2c(OCc3ccc(C(=O)OC[C@H](C)CC)cc3)cccc2c1.
What is the InChIKey of [(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate?
The InChIKey is YATKPCLMZRBAPC-MGBGTMOVSA-N. The full InChI is InChI=1S/C40H58O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-42-37-27-28-38-36(30-37)21-20-22-39(38)43-32-34-23-25-35(26-24-34)40(41)44-31-33(3)5-2/h20-28,30,33H,4-19,29,31-32H2,1-3H3/t33-/m1/s1.
What are the key properties of [(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate?
[(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate has a molecular weight of 602.90 g/mol, XLogP of 11.87, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate is sourced from PubChem (CID 57219941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).