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

C38H52O5 — CID 177486550

IUPAC[6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc([C@H](C)C(=O)OCCCCCCCC)ccc3c2)cc1
InChIInChI=1S/C38H52O5/c1-4-6-8-10-12-13-15-16-26-41-35-23-20-31(21-24-35)38(40)43-36-25-22-33-28-32(18-19-34(33)29-36)30(3)37(39)42-27-17-14-11-9-7-5-2/h18-25,28-30H,4-17,26-27H2,1-3H3/t30-/m0/s1
InChIKeyNJGKLNDBUJUCEA-PMERELPUSA-N
MW588.83 g/mol
LogP10.59
Rot. Bonds21

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

[6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate (PubChem CID 177486550) has the molecular formula C38H52O5 and a molecular weight of 588.83 g/mol. Its IUPAC name is [6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate.

Molecular Properties

Compound Name[6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
PubChem CID177486550
Molecular FormulaC38H52O5
Molecular Weight588.83 g/mol
Exact Mass588.38
IUPAC Name[6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc([C@H](C)C(=O)OCCCCCCCC)ccc3c2)cc1
InChIInChI=1S/C38H52O5/c1-4-6-8-10-12-13-15-16-26-41-35-23-20-31(21-24-35)38(40)43-36-25-22-33-28-32(18-19-34(33)29-36)30(3)37(39)42-27-17-14-11-9-7-5-2/h18-25,28-30H,4-17,26-27H2,1-3H3/t30-/m0/s1
InChIKeyNJGKLNDBUJUCEA-PMERELPUSA-N
XLogP10.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.83
LogP ≤ 510.59
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-butoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-dodecoxybenzoate
CID 177477482
[6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177438413
[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-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate?
The IUPAC name of [6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate (CID 177486550) is [6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate.
What is the SMILES notation for [6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate?
The canonical SMILES for [6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc([C@H](C)C(=O)OCCCCCCCC)ccc3c2)cc1.
What is the InChIKey of [6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate?
The InChIKey is NJGKLNDBUJUCEA-PMERELPUSA-N. The full InChI is InChI=1S/C38H52O5/c1-4-6-8-10-12-13-15-16-26-41-35-23-20-31(21-24-35)38(40)43-36-25-22-33-28-32(18-19-34(33)29-36)30(3)37(39)42-27-17-14-11-9-7-5-2/h18-25,28-30H,4-17,26-27H2,1-3H3/t30-/m0/s1.
What are the key properties of [6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate?
[6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate has a molecular weight of 588.83 g/mol, XLogP of 10.59, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate is sourced from PubChem (CID 177486550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).