cyclohexa-1,3-dien-1-yl benzoate;propyl formate

C17H20O4 — CID 174942996

IUPACcyclohexa-1,3-dien-1-yl benzoate;propyl formate
SMILESCCCOC=O.O=C(OC1=CC=CCC1)c1ccccc1
InChIInChI=1S/C13H12O2.C4H8O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-2-3-6-4-5/h1-5,7-9H,6,10H2;4H,2-3H2,1H3
InChIKeyRODCJFZFICVUQG-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.65
Rot. Bonds5

About cyclohexa-1,3-dien-1-yl benzoate;propyl formate

cyclohexa-1,3-dien-1-yl benzoate;propyl formate (PubChem CID 174942996) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl benzoate;propyl formate.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl benzoate;propyl formate
PubChem CID174942996
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namecyclohexa-1,3-dien-1-yl benzoate;propyl formate
SMILESCCCOC=O.O=C(OC1=CC=CCC1)c1ccccc1
InChIInChI=1S/C13H12O2.C4H8O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-2-3-6-4-5/h1-5,7-9H,6,10H2;4H,2-3H2,1H3
InChIKeyRODCJFZFICVUQG-UHFFFAOYSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl formate;cyclohexa-1,3-dien-1-yl benzoate
CID 174942016
cyclohexa-1,3-dien-1-yl furan-3-carboxylate
CID 67153177
cyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate
CID 118054583
benzoic acid;ethyl formate
CID 158867459
benzoic acid;ethyl formate;propanoic acid
CID 158740567
N-[(E)-2-cyclohexa-1,3-dien-1-yl-1-phenylethenyl]butan-1-amine
CID 143156718
cyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate
CID 132505945
(7-oxo-7-phenylheptyl) formate
CID 87851499
cycloocten-1-yl benzoate
CID 85420159
propyl acetate;propyl benzoate
CID 123140515
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl benzoate;propyl formate?
The IUPAC name of cyclohexa-1,3-dien-1-yl benzoate;propyl formate (CID 174942996) is cyclohexa-1,3-dien-1-yl benzoate;propyl formate.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl benzoate;propyl formate?
The canonical SMILES for cyclohexa-1,3-dien-1-yl benzoate;propyl formate is CCCOC=O.O=C(OC1=CC=CCC1)c1ccccc1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl benzoate;propyl formate?
The InChIKey is RODCJFZFICVUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2.C4H8O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-2-3-6-4-5/h1-5,7-9H,6,10H2;4H,2-3H2,1H3.
What are the key properties of cyclohexa-1,3-dien-1-yl benzoate;propyl formate?
cyclohexa-1,3-dien-1-yl benzoate;propyl formate has a molecular weight of 288.34 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl benzoate;propyl formate is sourced from PubChem (CID 174942996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).