(1-benzylcyclohexa-2,5-dien-1-yl) hydrogen carbonate

C14H14O3 — CID 69345985

IUPAC(1-benzylcyclohexa-2,5-dien-1-yl) hydrogen carbonate
SMILESO=C(O)OC1(Cc2ccccc2)C=CCC=C1
InChIInChI=1S/C14H14O3/c15-13(16)17-14(9-5-2-6-10-14)11-12-7-3-1-4-8-12/h1,3-10H,2,11H2,(H,15,16)
InChIKeyYSSWXHQHOWDGGP-UHFFFAOYSA-N
MW230.26 g/mol
LogP3.18
Rot. Bonds3

About (1-benzylcyclohexa-2,5-dien-1-yl) hydrogen carbonate

(1-benzylcyclohexa-2,5-dien-1-yl) hydrogen carbonate (PubChem CID 69345985) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (1-benzylcyclohexa-2,5-dien-1-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-benzylcyclohexa-2,5-dien-1-yl) hydrogen carbonate
PubChem CID69345985
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(1-benzylcyclohexa-2,5-dien-1-yl) hydrogen carbonate
SMILESO=C(O)OC1(Cc2ccccc2)C=CCC=C1
InChIInChI=1S/C14H14O3/c15-13(16)17-14(9-5-2-6-10-14)11-12-7-3-1-4-8-12/h1,3-10H,2,11H2,(H,15,16)
InChIKeyYSSWXHQHOWDGGP-UHFFFAOYSA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzylcyclopropane-1-carboxylic acid
CID 562561
1-benzyl-N-(2-methylprop-2-enyl)-N-phenylcyclohexa-2,5-diene-1-carboxamide
CID 101263525
CID 57412275
CID 57412275
CID 57413432
CID 57413432
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
3-benzyl-1-methoxy-6-methylcyclohex-4-ene-1,3-dicarboxylic acid
CID 151027299
N-benzyl-N-butyl-1-methylcyclohexa-2,5-diene-1-carboxamide
CID 11022412
4-benzylpiperidine-4-carboxylic acid
CID 18365178
CID 174906307
CID 174906307
(1-benzylcyclobutyl) 4-amino-4-oxobut-2-enoate
CID 57285721
(2S)-2-benzyl-4-oxoazetidine-2-carboxylic acid
CID 10536224
(7R)-7-benzylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxylic acid
CID 125469336

Frequently Asked Questions

What is the IUPAC name of (1-benzylcyclohexa-2,5-dien-1-yl) hydrogen carbonate?
The IUPAC name of (1-benzylcyclohexa-2,5-dien-1-yl) hydrogen carbonate (CID 69345985) is (1-benzylcyclohexa-2,5-dien-1-yl) hydrogen carbonate.
What is the SMILES notation for (1-benzylcyclohexa-2,5-dien-1-yl) hydrogen carbonate?
The canonical SMILES for (1-benzylcyclohexa-2,5-dien-1-yl) hydrogen carbonate is O=C(O)OC1(Cc2ccccc2)C=CCC=C1.
What is the InChIKey of (1-benzylcyclohexa-2,5-dien-1-yl) hydrogen carbonate?
The InChIKey is YSSWXHQHOWDGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c15-13(16)17-14(9-5-2-6-10-14)11-12-7-3-1-4-8-12/h1,3-10H,2,11H2,(H,15,16).
What are the key properties of (1-benzylcyclohexa-2,5-dien-1-yl) hydrogen carbonate?
(1-benzylcyclohexa-2,5-dien-1-yl) hydrogen carbonate has a molecular weight of 230.26 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylcyclohexa-2,5-dien-1-yl) hydrogen carbonate is sourced from PubChem (CID 69345985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).