butyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate

C18H30O4 — CID 19980675

IUPACbutyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate
SMILESCCCCOC(=O)CC1=C(CC(=O)OCCCC)CCCC1
InChIInChI=1S/C18H30O4/c1-3-5-11-21-17(19)13-15-9-7-8-10-16(15)14-18(20)22-12-6-4-2/h3-14H2,1-2H3
InChIKeyAGKVEBJYCZRXHM-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.32
Rot. Bonds10

About butyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate

butyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate (PubChem CID 19980675) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is butyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate
PubChem CID19980675
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namebutyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate
SMILESCCCCOC(=O)CC1=C(CC(=O)OCCCC)CCCC1
InChIInChI=1S/C18H30O4/c1-3-5-11-21-17(19)13-15-9-7-8-10-16(15)14-18(20)22-12-6-4-2/h3-14H2,1-2H3
InChIKeyAGKVEBJYCZRXHM-UHFFFAOYSA-N
XLogP4.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
butyl 2-[(2-butoxy-2-oxoethyl)diselanyl]acetate
CID 86021323
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
dibutyl heptadecanedioate
CID 87117348
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
butyl 4-cyclopentylbutanoate
CID 175866077
methyl 2-[(2-butoxy-2-oxoethyl)-methylamino]acetate
CID 60697821
3-butoxy-3-oxopropane-1-sulfinate
CID 91355444
4-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-octyl (E)-but-2-enedioate
CID 91704234
butyl 2-[4-(difluoromethoxy)phenyl]acetate
CID 113221190
butyl 2-hydroxypropanoate;cyclohexanone
CID 163741841
ethyl 2-(2-methylsulfanylcarbonylcyclohexen-1-yl)acetate
CID 14742266

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate?
The IUPAC name of butyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate (CID 19980675) is butyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate.
What is the SMILES notation for butyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate?
The canonical SMILES for butyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate is CCCCOC(=O)CC1=C(CC(=O)OCCCC)CCCC1.
What is the InChIKey of butyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate?
The InChIKey is AGKVEBJYCZRXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-3-5-11-21-17(19)13-15-9-7-8-10-16(15)14-18(20)22-12-6-4-2/h3-14H2,1-2H3.
What are the key properties of butyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate?
butyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate has a molecular weight of 310.43 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate is sourced from PubChem (CID 19980675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).