(2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one

C38H54O2 — CID 150153619

IUPAC(2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one
SMILESCCCCCCCCCCCOc1ccc2cc(CCc3ccc(C(=O)[C@H](C)CCCCCC)cc3)ccc2c1
InChIInChI=1S/C38H54O2/c1-4-6-8-10-11-12-13-14-16-28-40-37-27-26-35-29-33(22-25-36(35)30-37)19-18-32-20-23-34(24-21-32)38(39)31(3)17-15-9-7-5-2/h20-27,29-31H,4-19,28H2,1-3H3/t31-/m1/s1
InChIKeyFFTQBPGOJTUUNO-WJOKGBTCSA-N
MW542.85 g/mol
LogP11.32
Rot. Bonds21

About (2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one

(2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one (PubChem CID 150153619) has the molecular formula C38H54O2 and a molecular weight of 542.85 g/mol. Its IUPAC name is (2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one.

Molecular Properties

Compound Name(2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one
PubChem CID150153619
Molecular FormulaC38H54O2
Molecular Weight542.85 g/mol
Exact Mass542.41
IUPAC Name(2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one
SMILESCCCCCCCCCCCOc1ccc2cc(CCc3ccc(C(=O)[C@H](C)CCCCCC)cc3)ccc2c1
InChIInChI=1S/C38H54O2/c1-4-6-8-10-11-12-13-14-16-28-40-37-27-26-35-29-33(22-25-36(35)30-37)19-18-32-20-23-34(24-21-32)38(39)31(3)17-15-9-7-5-2/h20-27,29-31H,4-19,28H2,1-3H3/t31-/m1/s1
InChIKeyFFTQBPGOJTUUNO-WJOKGBTCSA-N
XLogP11.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid
CID 20632209
[(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate
CID 14573552
2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid
CID 67915078
[(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847695
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
(3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one
CID 54303273
5-amino-2-methyl-1-(4-propoxyphenyl)pentan-1-one
CID 116613497
2-amino-1-(4-decoxyphenyl)propan-1-one
CID 19897003
[(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847649
2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol
CID 58709703
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
2-decoxy-6-(2-propoxypropyl)naphthalene
CID 19933744

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one?
The IUPAC name of (2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one (CID 150153619) is (2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one.
What is the SMILES notation for (2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one?
The canonical SMILES for (2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one is CCCCCCCCCCCOc1ccc2cc(CCc3ccc(C(=O)[C@H](C)CCCCCC)cc3)ccc2c1.
What is the InChIKey of (2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one?
The InChIKey is FFTQBPGOJTUUNO-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H54O2/c1-4-6-8-10-11-12-13-14-16-28-40-37-27-26-35-29-33(22-25-36(35)30-37)19-18-32-20-23-34(24-21-32)38(39)31(3)17-15-9-7-5-2/h20-27,29-31H,4-19,28H2,1-3H3/t31-/m1/s1.
What are the key properties of (2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one?
(2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one has a molecular weight of 542.85 g/mol, XLogP of 11.32, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one is sourced from PubChem (CID 150153619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).