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

C43H64O4 — CID 14847695

IUPAC[(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate
SMILESCCCCCCCCCCCCCCCCCOc1ccc2cc(OCc3ccc(C(=O)O[C@H](C)CCCCCC)cc3)ccc2c1
InChIInChI=1S/C43H64O4/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-22-32-45-41-30-28-40-34-42(31-29-39(40)33-41)46-35-37-24-26-38(27-25-37)43(44)47-36(3)23-21-9-7-5-2/h24-31,33-34,36H,4-23,32,35H2,1-3H3/t36-/m1/s1
InChIKeyNVSBZXXAIZLWFT-PSXMRANNSA-N
MW644.98 g/mol
LogP13.18
Rot. Bonds27

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

[(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate (PubChem CID 14847695) has the molecular formula C43H64O4 and a molecular weight of 644.98 g/mol. Its IUPAC name is [(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate.

Molecular Properties

Compound Name[(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate
PubChem CID14847695
Molecular FormulaC43H64O4
Molecular Weight644.98 g/mol
Exact Mass644.48
IUPAC Name[(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate
SMILESCCCCCCCCCCCCCCCCCOc1ccc2cc(OCc3ccc(C(=O)O[C@H](C)CCCCCC)cc3)ccc2c1
InChIInChI=1S/C43H64O4/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-22-32-45-41-30-28-40-34-42(31-29-39(40)33-41)46-35-37-24-26-38(27-25-37)43(44)47-36(3)23-21-9-7-5-2/h24-31,33-34,36H,4-23,32,35H2,1-3H3/t36-/m1/s1
InChIKeyNVSBZXXAIZLWFT-PSXMRANNSA-N
XLogP13.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.98
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
CID 139602078
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
[(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847649
octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate
CID 20641236
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate
CID 152787057
[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 101172480
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
(3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one
CID 54303273
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966

Frequently Asked Questions

What is the IUPAC name of [(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate?
The IUPAC name of [(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate (CID 14847695) is [(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate.
What is the SMILES notation for [(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate?
The canonical SMILES for [(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate is CCCCCCCCCCCCCCCCCOc1ccc2cc(OCc3ccc(C(=O)O[C@H](C)CCCCCC)cc3)ccc2c1.
What is the InChIKey of [(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate?
The InChIKey is NVSBZXXAIZLWFT-PSXMRANNSA-N. The full InChI is InChI=1S/C43H64O4/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-22-32-45-41-30-28-40-34-42(31-29-39(40)33-41)46-35-37-24-26-38(27-25-37)43(44)47-36(3)23-21-9-7-5-2/h24-31,33-34,36H,4-23,32,35H2,1-3H3/t36-/m1/s1.
What are the key properties of [(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate?
[(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate has a molecular weight of 644.98 g/mol, XLogP of 13.18, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate is sourced from PubChem (CID 14847695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).