[(2R)-nonan-2-yl] 4-ethynylbenzoate

C18H24O2 — CID 13008221

IUPAC[(2R)-nonan-2-yl] 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)O[C@H](C)CCCCCCC)cc1
InChIInChI=1S/C18H24O2/c1-4-6-7-8-9-10-15(3)20-18(19)17-13-11-16(5-2)12-14-17/h2,11-15H,4,6-10H2,1,3H3/t15-/m1/s1
InChIKeyQSMCJUURQRYPRJ-OAHLLOKOSA-N
MW272.39 g/mol
LogP4.57
Rot. Bonds8

About [(2R)-nonan-2-yl] 4-ethynylbenzoate

[(2R)-nonan-2-yl] 4-ethynylbenzoate (PubChem CID 13008221) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is [(2R)-nonan-2-yl] 4-ethynylbenzoate.

Molecular Properties

Compound Name[(2R)-nonan-2-yl] 4-ethynylbenzoate
PubChem CID13008221
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name[(2R)-nonan-2-yl] 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)O[C@H](C)CCCCCCC)cc1
InChIInChI=1S/C18H24O2/c1-4-6-7-8-9-10-15(3)20-18(19)17-13-11-16(5-2)12-14-17/h2,11-15H,4,6-10H2,1,3H3/t15-/m1/s1
InChIKeyQSMCJUURQRYPRJ-OAHLLOKOSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
octan-2-yl 4-cyanobenzoate
CID 582576
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
CID 139602078
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate
CID 102437397
octan-2-yl 4-acetamidobenzoate
CID 102596170

Frequently Asked Questions

What is the IUPAC name of [(2R)-nonan-2-yl] 4-ethynylbenzoate?
The IUPAC name of [(2R)-nonan-2-yl] 4-ethynylbenzoate (CID 13008221) is [(2R)-nonan-2-yl] 4-ethynylbenzoate.
What is the SMILES notation for [(2R)-nonan-2-yl] 4-ethynylbenzoate?
The canonical SMILES for [(2R)-nonan-2-yl] 4-ethynylbenzoate is C#Cc1ccc(C(=O)O[C@H](C)CCCCCCC)cc1.
What is the InChIKey of [(2R)-nonan-2-yl] 4-ethynylbenzoate?
The InChIKey is QSMCJUURQRYPRJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24O2/c1-4-6-7-8-9-10-15(3)20-18(19)17-13-11-16(5-2)12-14-17/h2,11-15H,4,6-10H2,1,3H3/t15-/m1/s1.
What are the key properties of [(2R)-nonan-2-yl] 4-ethynylbenzoate?
[(2R)-nonan-2-yl] 4-ethynylbenzoate has a molecular weight of 272.39 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-nonan-2-yl] 4-ethynylbenzoate is sourced from PubChem (CID 13008221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).