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

C18H22O4 — CID 174942016

IUPACbutyl formate;cyclohexa-1,3-dien-1-yl benzoate
SMILESCCCCOC=O.O=C(OC1=CC=CCC1)c1ccccc1
InChIInChI=1S/C13H12O2.C5H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-2-3-4-7-5-6/h1-5,7-9H,6,10H2;5H,2-4H2,1H3
InChIKeyLTDVNIWOJRCLCT-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.04
Rot. Bonds6

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

butyl formate;cyclohexa-1,3-dien-1-yl benzoate (PubChem CID 174942016) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is butyl formate;cyclohexa-1,3-dien-1-yl benzoate.

Molecular Properties

Compound Namebutyl formate;cyclohexa-1,3-dien-1-yl benzoate
PubChem CID174942016
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Namebutyl formate;cyclohexa-1,3-dien-1-yl benzoate
SMILESCCCCOC=O.O=C(OC1=CC=CCC1)c1ccccc1
InChIInChI=1S/C13H12O2.C5H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-2-3-4-7-5-6/h1-5,7-9H,6,10H2;5H,2-4H2,1H3
InChIKeyLTDVNIWOJRCLCT-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.04
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

cyclohexa-1,3-dien-1-yl benzoate;propyl formate
CID 174942996
cyclohexa-1,3-dien-1-yl 4-fluorobenzoate
CID 166992748
benzene;butyl formate;formic acid
CID 174830214
(111C)butyl benzoate
CID 11994383
butyl benzoate;hexyl benzoate
CID 22163024
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
N-[(E)-2-cyclohexa-1,3-dien-1-yl-1-phenylethenyl]butan-1-amine
CID 143156718
benzaldehyde;butyl benzoate;1,2,3,4-tetrahydronaphthalene
CID 160585629
(7-oxo-7-phenylheptyl) formate
CID 87851499
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419

Frequently Asked Questions

What is the IUPAC name of butyl formate;cyclohexa-1,3-dien-1-yl benzoate?
The IUPAC name of butyl formate;cyclohexa-1,3-dien-1-yl benzoate (CID 174942016) is butyl formate;cyclohexa-1,3-dien-1-yl benzoate.
What is the SMILES notation for butyl formate;cyclohexa-1,3-dien-1-yl benzoate?
The canonical SMILES for butyl formate;cyclohexa-1,3-dien-1-yl benzoate is CCCCOC=O.O=C(OC1=CC=CCC1)c1ccccc1.
What is the InChIKey of butyl formate;cyclohexa-1,3-dien-1-yl benzoate?
The InChIKey is LTDVNIWOJRCLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2.C5H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-2-3-4-7-5-6/h1-5,7-9H,6,10H2;5H,2-4H2,1H3.
What are the key properties of butyl formate;cyclohexa-1,3-dien-1-yl benzoate?
butyl formate;cyclohexa-1,3-dien-1-yl benzoate has a molecular weight of 302.37 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl formate;cyclohexa-1,3-dien-1-yl benzoate is sourced from PubChem (CID 174942016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).