4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate

C14H18O2 — CID 58389492

IUPAC4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate
SMILESCC(=O)OCCCCc1ccc2c(c1)CC2
InChIInChI=1S/C14H18O2/c1-11(15)16-9-3-2-4-12-5-6-13-7-8-14(13)10-12/h5-6,10H,2-4,7-9H2,1H3
InChIKeyNDLQESNVNYPPOG-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.67
Rot. Bonds5

About 4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate

4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate (PubChem CID 58389492) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate.

Molecular Properties

Compound Name4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate
PubChem CID58389492
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate
SMILESCC(=O)OCCCCc1ccc2c(c1)CC2
InChIInChI=1S/C14H18O2/c1-11(15)16-9-3-2-4-12-5-6-13-7-8-14(13)10-12/h5-6,10H,2-4,7-9H2,1H3
InChIKeyNDLQESNVNYPPOG-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-iodophenyl)butyl acetate
CID 67358099
9-(6-methylnaphthalen-2-yl)nonyl acetate
CID 171920221
6-(4-chlorophenyl)hexyl acetate
CID 139787467
5-(2,3-dihydro-1H-inden-5-yl)pentan-2-one
CID 64522132
3-[10-(4-methylphenoxy)decyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 153457684
3-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 153457662
2-(2,3-dihydro-1H-inden-5-yl)ethyl carbamate
CID 174986935
5-[4-(2-ethyl-1,3-dioxolan-2-yl)phenyl]pentyl acetate
CID 23583379
CID 147061074
CID 147061074
5-(2,3-dihydro-1H-inden-5-yl)-N',N'-dimethylpentanehydrazide
CID 116847788
5-(4-nitrophenyl)pentyl acetate
CID 101451915
3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 143940802

Frequently Asked Questions

What is the IUPAC name of 4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate?
The IUPAC name of 4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate (CID 58389492) is 4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate.
What is the SMILES notation for 4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate?
The canonical SMILES for 4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate is CC(=O)OCCCCc1ccc2c(c1)CC2.
What is the InChIKey of 4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate?
The InChIKey is NDLQESNVNYPPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-11(15)16-9-3-2-4-12-5-6-13-7-8-14(13)10-12/h5-6,10H,2-4,7-9H2,1H3.
What are the key properties of 4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate?
4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate has a molecular weight of 218.30 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate is sourced from PubChem (CID 58389492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).