benzyl formate;2-phenyladamantane

C24H28O2 — CID 162139148

IUPACbenzyl formate;2-phenyladamantane
SMILESO=COCc1ccccc1.c1ccc(C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C16H20.C8H8O2/c1-2-4-13(5-3-1)16-14-7-11-6-12(9-14)10-15(16)8-11;9-7-10-6-8-4-2-1-3-5-8/h1-5,11-12,14-16H,6-10H2;1-5,7H,6H2
InChIKeyZJRSXTHPOJONRF-UHFFFAOYSA-N
MW348.49 g/mol
LogP5.59
Rot. Bonds4

About benzyl formate;2-phenyladamantane

benzyl formate;2-phenyladamantane (PubChem CID 162139148) has the molecular formula C24H28O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is benzyl formate;2-phenyladamantane.

Molecular Properties

Compound Namebenzyl formate;2-phenyladamantane
PubChem CID162139148
Molecular FormulaC24H28O2
Molecular Weight348.49 g/mol
Exact Mass348.21
IUPAC Namebenzyl formate;2-phenyladamantane
SMILESO=COCc1ccccc1.c1ccc(C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C16H20.C8H8O2/c1-2-4-13(5-3-1)16-14-7-11-6-12(9-14)10-15(16)8-11;9-7-10-6-8-4-2-1-3-5-8/h1-5,11-12,14-16H,6-10H2;1-5,7H,6H2
InChIKeyZJRSXTHPOJONRF-UHFFFAOYSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl formate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
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benzyl formate;2-methylazetidine
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2-(2-phenylmethoxyphenyl)adamantane
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N-[4-(2-adamantyl)phenyl]-3-phenylpropanamide
CID 126178143
benzyl formate;ethane;4-fluoro-1-methylpiperidine
CID 143937887
N-phenylmethoxyadamantan-2-amine
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N-phenylacetamide;2-phenyladamantane
CID 175533998
2-adamantyl dibenzyl phosphate
CID 102280168
benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine
CID 174927682
benzyl formate;(6S)-6-methylpiperazin-2-one
CID 174951053
benzyl formate;1H-pyrazole
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benzyl formate;(3S,4S)-4-ethenyl-3-fluoropyrrolidin-2-one
CID 161079088

Frequently Asked Questions

What is the IUPAC name of benzyl formate;2-phenyladamantane?
The IUPAC name of benzyl formate;2-phenyladamantane (CID 162139148) is benzyl formate;2-phenyladamantane.
What is the SMILES notation for benzyl formate;2-phenyladamantane?
The canonical SMILES for benzyl formate;2-phenyladamantane is O=COCc1ccccc1.c1ccc(C2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of benzyl formate;2-phenyladamantane?
The InChIKey is ZJRSXTHPOJONRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20.C8H8O2/c1-2-4-13(5-3-1)16-14-7-11-6-12(9-14)10-15(16)8-11;9-7-10-6-8-4-2-1-3-5-8/h1-5,11-12,14-16H,6-10H2;1-5,7H,6H2.
What are the key properties of benzyl formate;2-phenyladamantane?
benzyl formate;2-phenyladamantane has a molecular weight of 348.49 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;2-phenyladamantane is sourced from PubChem (CID 162139148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).