[6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate

C36H48O5 — CID 177438413

IUPAC[6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc([C@H](C)C(=O)OCCCCCC)ccc3c2)cc1
InChIInChI=1S/C36H48O5/c1-4-6-8-10-11-12-13-15-24-39-33-21-18-29(19-22-33)36(38)41-34-23-20-31-26-30(16-17-32(31)27-34)28(3)35(37)40-25-14-9-7-5-2/h16-23,26-28H,4-15,24-25H2,1-3H3/t28-/m0/s1
InChIKeyIYZREMSRNGLHNI-NDEPHWFRSA-N
MW560.78 g/mol
LogP9.81
Rot. Bonds19

About [6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate

[6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate (PubChem CID 177438413) has the molecular formula C36H48O5 and a molecular weight of 560.78 g/mol. Its IUPAC name is [6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate.

Molecular Properties

Compound Name[6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
PubChem CID177438413
Molecular FormulaC36H48O5
Molecular Weight560.78 g/mol
Exact Mass560.35
IUPAC Name[6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc([C@H](C)C(=O)OCCCCCC)ccc3c2)cc1
InChIInChI=1S/C36H48O5/c1-4-6-8-10-11-12-13-15-24-39-33-21-18-29(19-22-33)36(38)41-34-23-20-31-26-30(16-17-32(31)27-34)28(3)35(37)40-25-14-9-7-5-2/h16-23,26-28H,4-15,24-25H2,1-3H3/t28-/m0/s1
InChIKeyIYZREMSRNGLHNI-NDEPHWFRSA-N
XLogP9.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177486550
[6-[(2S)-1-butoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-dodecoxybenzoate
CID 177477482
[6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate
CID 102214516
[6-[1-[6-[2-[6-[4-(4-dodecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]-1-oxopropan-2-yl]naphthalen-2-yl] 4-(4-dodecoxyphenyl)benzoate
CID 102214513
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
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
[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate
CID 19863196
octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 177386829
heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649

Frequently Asked Questions

What is the IUPAC name of [6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate?
The IUPAC name of [6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate (CID 177438413) is [6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate.
What is the SMILES notation for [6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate?
The canonical SMILES for [6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc([C@H](C)C(=O)OCCCCCC)ccc3c2)cc1.
What is the InChIKey of [6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate?
The InChIKey is IYZREMSRNGLHNI-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H48O5/c1-4-6-8-10-11-12-13-15-24-39-33-21-18-29(19-22-33)36(38)41-34-23-20-31-26-30(16-17-32(31)27-34)28(3)35(37)40-25-14-9-7-5-2/h16-23,26-28H,4-15,24-25H2,1-3H3/t28-/m0/s1.
What are the key properties of [6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate?
[6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate has a molecular weight of 560.78 g/mol, XLogP of 9.81, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate is sourced from PubChem (CID 177438413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).