(3R)-3-methyl-1-[4-[(6-octoxynaphthalen-1-yl)oxymethyl]phenyl]pentan-1-one

C31H40O3 — CID 57266006

IUPAC(3R)-3-methyl-1-[4-[(6-octoxynaphthalen-1-yl)oxymethyl]phenyl]pentan-1-one
SMILESCCCCCCCCOc1ccc2c(OCc3ccc(C(=O)C[C@H](C)CC)cc3)cccc2c1
InChIInChI=1S/C31H40O3/c1-4-6-7-8-9-10-20-33-28-18-19-29-27(22-28)12-11-13-31(29)34-23-25-14-16-26(17-15-25)30(32)21-24(3)5-2/h11-19,22,24H,4-10,20-21,23H2,1-3H3/t24-/m1/s1
InChIKeyIDWJJJVXHYCAJQ-XMMPIXPASA-N
MW460.66 g/mol
LogP8.78
Rot. Bonds15

About (3R)-3-methyl-1-[4-[(6-octoxynaphthalen-1-yl)oxymethyl]phenyl]pentan-1-one

(3R)-3-methyl-1-[4-[(6-octoxynaphthalen-1-yl)oxymethyl]phenyl]pentan-1-one (PubChem CID 57266006) has the molecular formula C31H40O3 and a molecular weight of 460.66 g/mol. Its IUPAC name is (3R)-3-methyl-1-[4-[(6-octoxynaphthalen-1-yl)oxymethyl]phenyl]pentan-1-one.

Molecular Properties

Compound Name(3R)-3-methyl-1-[4-[(6-octoxynaphthalen-1-yl)oxymethyl]phenyl]pentan-1-one
PubChem CID57266006
Molecular FormulaC31H40O3
Molecular Weight460.66 g/mol
Exact Mass460.30
IUPAC Name(3R)-3-methyl-1-[4-[(6-octoxynaphthalen-1-yl)oxymethyl]phenyl]pentan-1-one
SMILESCCCCCCCCOc1ccc2c(OCc3ccc(C(=O)C[C@H](C)CC)cc3)cccc2c1
InChIInChI=1S/C31H40O3/c1-4-6-7-8-9-10-20-33-28-18-19-29-27(22-28)12-11-13-31(29)34-23-25-14-16-26(17-15-25)30(32)21-24(3)5-2/h11-19,22,24H,4-10,20-21,23H2,1-3H3/t24-/m1/s1
InChIKeyIDWJJJVXHYCAJQ-XMMPIXPASA-N
XLogP8.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 58.78
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-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate
CID 57219941
(3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one
CID 54303273
[(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847649
1,6-dipentoxynaphthalene
CID 22144299
[(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate
CID 14573552
[(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847695
3-methyl-1-(3-phenylmethoxyphenyl)pentan-1-one
CID 105091669
6-pentoxynaphthalen-1-ol
CID 22144289
[5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101442573
hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327758
pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327755
5-pentoxynaphthalen-2-ol
CID 22144275

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[4-[(6-octoxynaphthalen-1-yl)oxymethyl]phenyl]pentan-1-one?
The IUPAC name of (3R)-3-methyl-1-[4-[(6-octoxynaphthalen-1-yl)oxymethyl]phenyl]pentan-1-one (CID 57266006) is (3R)-3-methyl-1-[4-[(6-octoxynaphthalen-1-yl)oxymethyl]phenyl]pentan-1-one.
What is the SMILES notation for (3R)-3-methyl-1-[4-[(6-octoxynaphthalen-1-yl)oxymethyl]phenyl]pentan-1-one?
The canonical SMILES for (3R)-3-methyl-1-[4-[(6-octoxynaphthalen-1-yl)oxymethyl]phenyl]pentan-1-one is CCCCCCCCOc1ccc2c(OCc3ccc(C(=O)C[C@H](C)CC)cc3)cccc2c1.
What is the InChIKey of (3R)-3-methyl-1-[4-[(6-octoxynaphthalen-1-yl)oxymethyl]phenyl]pentan-1-one?
The InChIKey is IDWJJJVXHYCAJQ-XMMPIXPASA-N. The full InChI is InChI=1S/C31H40O3/c1-4-6-7-8-9-10-20-33-28-18-19-29-27(22-28)12-11-13-31(29)34-23-25-14-16-26(17-15-25)30(32)21-24(3)5-2/h11-19,22,24H,4-10,20-21,23H2,1-3H3/t24-/m1/s1.
What are the key properties of (3R)-3-methyl-1-[4-[(6-octoxynaphthalen-1-yl)oxymethyl]phenyl]pentan-1-one?
(3R)-3-methyl-1-[4-[(6-octoxynaphthalen-1-yl)oxymethyl]phenyl]pentan-1-one has a molecular weight of 460.66 g/mol, XLogP of 8.78, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-[4-[(6-octoxynaphthalen-1-yl)oxymethyl]phenyl]pentan-1-one is sourced from PubChem (CID 57266006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).