(4-nonan-5-ylphenyl) 2-methyl-1-propan-2-ylcyclopropane-1-carboxylate

C23H36O2 — CID 134331442

IUPAC(4-nonan-5-ylphenyl) 2-methyl-1-propan-2-ylcyclopropane-1-carboxylate
SMILESCCCCC(CCCC)c1ccc(OC(=O)C2(C(C)C)CC2C)cc1
InChIInChI=1S/C23H36O2/c1-6-8-10-19(11-9-7-2)20-12-14-21(15-13-20)25-22(24)23(17(3)4)16-18(23)5/h12-15,17-19H,6-11,16H2,1-5H3
InChIKeyMVUKZIYPANNWAF-UHFFFAOYSA-N
MW344.54 g/mol
LogP6.74
Rot. Bonds10

About (4-nonan-5-ylphenyl) 2-methyl-1-propan-2-ylcyclopropane-1-carboxylate

(4-nonan-5-ylphenyl) 2-methyl-1-propan-2-ylcyclopropane-1-carboxylate (PubChem CID 134331442) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is (4-nonan-5-ylphenyl) 2-methyl-1-propan-2-ylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(4-nonan-5-ylphenyl) 2-methyl-1-propan-2-ylcyclopropane-1-carboxylate
PubChem CID134331442
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name(4-nonan-5-ylphenyl) 2-methyl-1-propan-2-ylcyclopropane-1-carboxylate
SMILESCCCCC(CCCC)c1ccc(OC(=O)C2(C(C)C)CC2C)cc1
InChIInChI=1S/C23H36O2/c1-6-8-10-19(11-9-7-2)20-12-14-21(15-13-20)25-22(24)23(17(3)4)16-18(23)5/h12-15,17-19H,6-11,16H2,1-5H3
InChIKeyMVUKZIYPANNWAF-UHFFFAOYSA-N
XLogP6.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-nonan-5-ylbenzene
CID 14937032
(4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate
CID 57086678
[4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate
CID 144660095
[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride
CID 171229400
(4-butan-2-ylphenyl) adamantane-1-carboxylate
CID 89342175
3-(4-butoxyphenyl)-4-methylpentan-2-one
CID 154210646
(4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
CID 57025059
[4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate
CID 129035738
(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate
CID 67923120
6-(4-methoxyphenyl)hexadecan-8-one
CID 132549472
(4-methoxyphenyl) 2-methylhexanoate
CID 174280566
1-butan-2-yl-4-octan-4-ylbenzene
CID 123736908

Frequently Asked Questions

What is the IUPAC name of (4-nonan-5-ylphenyl) 2-methyl-1-propan-2-ylcyclopropane-1-carboxylate?
The IUPAC name of (4-nonan-5-ylphenyl) 2-methyl-1-propan-2-ylcyclopropane-1-carboxylate (CID 134331442) is (4-nonan-5-ylphenyl) 2-methyl-1-propan-2-ylcyclopropane-1-carboxylate.
What is the SMILES notation for (4-nonan-5-ylphenyl) 2-methyl-1-propan-2-ylcyclopropane-1-carboxylate?
The canonical SMILES for (4-nonan-5-ylphenyl) 2-methyl-1-propan-2-ylcyclopropane-1-carboxylate is CCCCC(CCCC)c1ccc(OC(=O)C2(C(C)C)CC2C)cc1.
What is the InChIKey of (4-nonan-5-ylphenyl) 2-methyl-1-propan-2-ylcyclopropane-1-carboxylate?
The InChIKey is MVUKZIYPANNWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2/c1-6-8-10-19(11-9-7-2)20-12-14-21(15-13-20)25-22(24)23(17(3)4)16-18(23)5/h12-15,17-19H,6-11,16H2,1-5H3.
What are the key properties of (4-nonan-5-ylphenyl) 2-methyl-1-propan-2-ylcyclopropane-1-carboxylate?
(4-nonan-5-ylphenyl) 2-methyl-1-propan-2-ylcyclopropane-1-carboxylate has a molecular weight of 344.54 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nonan-5-ylphenyl) 2-methyl-1-propan-2-ylcyclopropane-1-carboxylate is sourced from PubChem (CID 134331442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).