hydron;phenyl cycloheptanecarboxylate

C14H19O2+ — CID 174768034

IUPAChydron;phenyl cycloheptanecarboxylate
SMILESO=C(Oc1ccccc1)C1CCCCCC1.[H+]
InChIInChI=1S/C14H18O2/c15-14(12-8-4-1-2-5-9-12)16-13-10-6-3-7-11-13/h3,6-7,10-12H,1-2,4-5,8-9H2/p+1
InChIKeyDIDOHXFYKLCOFL-UHFFFAOYSA-O
MW219.30 g/mol
LogP3.67
Rot. Bonds2

About hydron;phenyl cycloheptanecarboxylate

hydron;phenyl cycloheptanecarboxylate (PubChem CID 174768034) has the molecular formula C14H19O2+ and a molecular weight of 219.30 g/mol. Its IUPAC name is hydron;phenyl cycloheptanecarboxylate.

Molecular Properties

Compound Namehydron;phenyl cycloheptanecarboxylate
PubChem CID174768034
Molecular FormulaC14H19O2+
Molecular Weight219.30 g/mol
Exact Mass219.14
IUPAC Namehydron;phenyl cycloheptanecarboxylate
SMILESO=C(Oc1ccccc1)C1CCCCCC1.[H+]
InChIInChI=1S/C14H18O2/c15-14(12-8-4-1-2-5-9-12)16-13-10-6-3-7-11-13/h3,6-7,10-12H,1-2,4-5,8-9H2/p+1
InChIKeyDIDOHXFYKLCOFL-UHFFFAOYSA-O
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.30
LogP ≤ 53.67
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

(4-phenylphenyl) cyclopentanecarboxylate
CID 1234522
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
[4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate
CID 20724203
trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 15685593
(4-phenylphenyl) 4-(cyclohexanecarbonyloxy)benzoate
CID 20724345
(3,5-diphenylphenyl) cyclopentanecarboxylate
CID 44572266
pyridin-3-yl cyclohexanecarboxylate
CID 151250371
phenyl piperidine-3-carboxylate
CID 13360551
1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate
CID 174407037
(4-benzamidophenyl) cyclopentanecarboxylate
CID 26191011
diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylate
CID 153329333
4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate
CID 144731542

Frequently Asked Questions

What is the IUPAC name of hydron;phenyl cycloheptanecarboxylate?
The IUPAC name of hydron;phenyl cycloheptanecarboxylate (CID 174768034) is hydron;phenyl cycloheptanecarboxylate.
What is the SMILES notation for hydron;phenyl cycloheptanecarboxylate?
The canonical SMILES for hydron;phenyl cycloheptanecarboxylate is O=C(Oc1ccccc1)C1CCCCCC1.[H+].
What is the InChIKey of hydron;phenyl cycloheptanecarboxylate?
The InChIKey is DIDOHXFYKLCOFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18O2/c15-14(12-8-4-1-2-5-9-12)16-13-10-6-3-7-11-13/h3,6-7,10-12H,1-2,4-5,8-9H2/p+1.
What are the key properties of hydron;phenyl cycloheptanecarboxylate?
hydron;phenyl cycloheptanecarboxylate has a molecular weight of 219.30 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;phenyl cycloheptanecarboxylate is sourced from PubChem (CID 174768034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).