ethyl hex-5-enyl carbonate

C9H16O3 — CID 45140691

IUPACethyl hex-5-enyl carbonate
SMILESC=CCCCCOC(=O)OCC
InChIInChI=1S/C9H16O3/c1-3-5-6-7-8-12-9(10)11-4-2/h3H,1,4-8H2,2H3
InChIKeyCEBWTYMIKPYZNI-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.52
Rot. Bonds6

About ethyl hex-5-enyl carbonate

ethyl hex-5-enyl carbonate (PubChem CID 45140691) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl hex-5-enyl carbonate.

Molecular Properties

Compound Nameethyl hex-5-enyl carbonate
PubChem CID45140691
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl hex-5-enyl carbonate
SMILESC=CCCCCOC(=O)OCC
InChIInChI=1S/C9H16O3/c1-3-5-6-7-8-12-9(10)11-4-2/h3H,1,4-8H2,2H3
InChIKeyCEBWTYMIKPYZNI-UHFFFAOYSA-N
XLogP2.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

but-3-enyl pentadecyl carbonate
CID 91692457
2-methylpropyl pent-4-enyl carbonate
CID 91694409
hex-5-enyl acetate
CID 537536
nonadec-18-enyl acetate
CID 87443633
pentadec-14-enyl acetate
CID 87443745
deca-1,9-diene;ethyl carbamate
CID 158614970
1-O-ethyl 5-O-pent-4-enyl pentanedioate
CID 91718034
ethyl heptadecyl carbonate
CID 6421524
ethyl tetradecyl carbonate
CID 6421505
ethyl 2-hept-6-enoxyacetate
CID 131980625
ethyl hept-6-enoate
CID 560341
ethyl 2-[(2-hex-5-enoxy-2-oxoethyl)amino]-2-oxoacetate
CID 86683904

Frequently Asked Questions

What is the IUPAC name of ethyl hex-5-enyl carbonate?
The IUPAC name of ethyl hex-5-enyl carbonate (CID 45140691) is ethyl hex-5-enyl carbonate.
What is the SMILES notation for ethyl hex-5-enyl carbonate?
The canonical SMILES for ethyl hex-5-enyl carbonate is C=CCCCCOC(=O)OCC.
What is the InChIKey of ethyl hex-5-enyl carbonate?
The InChIKey is CEBWTYMIKPYZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-5-6-7-8-12-9(10)11-4-2/h3H,1,4-8H2,2H3.
What are the key properties of ethyl hex-5-enyl carbonate?
ethyl hex-5-enyl carbonate has a molecular weight of 172.22 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hex-5-enyl carbonate is sourced from PubChem (CID 45140691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).