[(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate

C27H38O3 — CID 139740857

IUPAC[(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate
SMILESCCCCCC[C@@H](CC)OC(=O)c1ccc(-c2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C27H38O3/c1-4-7-9-10-12-25(6-3)30-27(28)24-15-13-22(14-16-24)23-17-19-26(20-18-23)29-21-11-8-5-2/h13-20,25H,4-12,21H2,1-3H3/t25-/m1/s1
InChIKeyKQNLDICCKVZDFV-RUZDIDTESA-N
MW410.60 g/mol
LogP7.83
Rot. Bonds14

About [(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate

[(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate (PubChem CID 139740857) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is [(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate.

Molecular Properties

Compound Name[(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate
PubChem CID139740857
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name[(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate
SMILESCCCCCC[C@@H](CC)OC(=O)c1ccc(-c2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C27H38O3/c1-4-7-9-10-12-25(6-3)30-27(28)24-15-13-22(14-16-24)23-17-19-26(20-18-23)29-21-11-8-5-2/h13-20,25H,4-12,21H2,1-3H3/t25-/m1/s1
InChIKeyKQNLDICCKVZDFV-RUZDIDTESA-N
XLogP7.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.83
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

1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate
CID 19013929
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate
CID 69223470
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate
CID 91742372
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
butan-2-yl 4-hexoxybenzoate
CID 82186259
1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
CID 19742305
1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate
CID 140638026
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528

Frequently Asked Questions

What is the IUPAC name of [(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate?
The IUPAC name of [(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate (CID 139740857) is [(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate.
What is the SMILES notation for [(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate?
The canonical SMILES for [(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate is CCCCCC[C@@H](CC)OC(=O)c1ccc(-c2ccc(OCCCCC)cc2)cc1.
What is the InChIKey of [(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate?
The InChIKey is KQNLDICCKVZDFV-RUZDIDTESA-N. The full InChI is InChI=1S/C27H38O3/c1-4-7-9-10-12-25(6-3)30-27(28)24-15-13-22(14-16-24)23-17-19-26(20-18-23)29-21-11-8-5-2/h13-20,25H,4-12,21H2,1-3H3/t25-/m1/s1.
What are the key properties of [(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate?
[(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate has a molecular weight of 410.60 g/mol, XLogP of 7.83, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate is sourced from PubChem (CID 139740857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).