[(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate

C34H46O3 — CID 14573552

IUPAC[(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate
SMILESCCCCCCCCCCOc1ccc2cc(CCc3ccc(C(=O)OC[C@H](C)CC)cc3)ccc2c1
InChIInChI=1S/C34H46O3/c1-4-6-7-8-9-10-11-12-23-36-33-22-21-31-24-29(17-20-32(31)25-33)14-13-28-15-18-30(19-16-28)34(35)37-26-27(3)5-2/h15-22,24-25,27H,4-14,23,26H2,1-3H3/t27-/m1/s1
InChIKeyWMJIVVIPTCWTBR-HHHXNRCGSA-N
MW502.74 g/mol
LogP9.35
Rot. Bonds17

About [(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate

[(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate (PubChem CID 14573552) has the molecular formula C34H46O3 and a molecular weight of 502.74 g/mol. Its IUPAC name is [(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate.

Molecular Properties

Compound Name[(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate
PubChem CID14573552
Molecular FormulaC34H46O3
Molecular Weight502.74 g/mol
Exact Mass502.34
IUPAC Name[(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate
SMILESCCCCCCCCCCOc1ccc2cc(CCc3ccc(C(=O)OC[C@H](C)CC)cc3)ccc2c1
InChIInChI=1S/C34H46O3/c1-4-6-7-8-9-10-11-12-23-36-33-22-21-31-24-29(17-20-32(31)25-33)14-13-28-15-18-30(19-16-28)34(35)37-26-27(3)5-2/h15-22,24-25,27H,4-14,23,26H2,1-3H3/t27-/m1/s1
InChIKeyWMJIVVIPTCWTBR-HHHXNRCGSA-N
XLogP9.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847649
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate
CID 57219941
[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102437385
(2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one
CID 150153619
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid
CID 20632209
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate
CID 14533580
(4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate
CID 14793865
(3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one
CID 54303273

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate?
The IUPAC name of [(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate (CID 14573552) is [(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate.
What is the SMILES notation for [(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate?
The canonical SMILES for [(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate is CCCCCCCCCCOc1ccc2cc(CCc3ccc(C(=O)OC[C@H](C)CC)cc3)ccc2c1.
What is the InChIKey of [(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate?
The InChIKey is WMJIVVIPTCWTBR-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H46O3/c1-4-6-7-8-9-10-11-12-23-36-33-22-21-31-24-29(17-20-32(31)25-33)14-13-28-15-18-30(19-16-28)34(35)37-26-27(3)5-2/h15-22,24-25,27H,4-14,23,26H2,1-3H3/t27-/m1/s1.
What are the key properties of [(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate?
[(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate has a molecular weight of 502.74 g/mol, XLogP of 9.35, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate is sourced from PubChem (CID 14573552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).