butan-2-yl 3-[4-(2-prop-2-enoyloxyethoxy)cyclohexyl]prop-2-enoate

C18H28O5 — CID 140534504

IUPACbutan-2-yl 3-[4-(2-prop-2-enoyloxyethoxy)cyclohexyl]prop-2-enoate
SMILESC=CC(=O)OCCOC1CCC(C=CC(=O)OC(C)CC)CC1
InChIInChI=1S/C18H28O5/c1-4-14(3)23-18(20)11-8-15-6-9-16(10-7-15)21-12-13-22-17(19)5-2/h5,8,11,14-16H,2,4,6-7,9-10,12-13H2,1,3H3
InChIKeyHNOCNCQUTNQYEZ-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.19
Rot. Bonds9

About butan-2-yl 3-[4-(2-prop-2-enoyloxyethoxy)cyclohexyl]prop-2-enoate

butan-2-yl 3-[4-(2-prop-2-enoyloxyethoxy)cyclohexyl]prop-2-enoate (PubChem CID 140534504) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is butan-2-yl 3-[4-(2-prop-2-enoyloxyethoxy)cyclohexyl]prop-2-enoate.

Molecular Properties

Compound Namebutan-2-yl 3-[4-(2-prop-2-enoyloxyethoxy)cyclohexyl]prop-2-enoate
PubChem CID140534504
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Namebutan-2-yl 3-[4-(2-prop-2-enoyloxyethoxy)cyclohexyl]prop-2-enoate
SMILESC=CC(=O)OCCOC1CCC(C=CC(=O)OC(C)CC)CC1
InChIInChI=1S/C18H28O5/c1-4-14(3)23-18(20)11-8-15-6-9-16(10-7-15)21-12-13-22-17(19)5-2/h5,8,11,14-16H,2,4,6-7,9-10,12-13H2,1,3H3
InChIKeyHNOCNCQUTNQYEZ-UHFFFAOYSA-N
XLogP3.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-[4-(2-prop-2-enoyloxyethoxy)cyclohexyl]prop-2-enoate?
The IUPAC name of butan-2-yl 3-[4-(2-prop-2-enoyloxyethoxy)cyclohexyl]prop-2-enoate (CID 140534504) is butan-2-yl 3-[4-(2-prop-2-enoyloxyethoxy)cyclohexyl]prop-2-enoate.
What is the SMILES notation for butan-2-yl 3-[4-(2-prop-2-enoyloxyethoxy)cyclohexyl]prop-2-enoate?
The canonical SMILES for butan-2-yl 3-[4-(2-prop-2-enoyloxyethoxy)cyclohexyl]prop-2-enoate is C=CC(=O)OCCOC1CCC(C=CC(=O)OC(C)CC)CC1.
What is the InChIKey of butan-2-yl 3-[4-(2-prop-2-enoyloxyethoxy)cyclohexyl]prop-2-enoate?
The InChIKey is HNOCNCQUTNQYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-4-14(3)23-18(20)11-8-15-6-9-16(10-7-15)21-12-13-22-17(19)5-2/h5,8,11,14-16H,2,4,6-7,9-10,12-13H2,1,3H3.
What are the key properties of butan-2-yl 3-[4-(2-prop-2-enoyloxyethoxy)cyclohexyl]prop-2-enoate?
butan-2-yl 3-[4-(2-prop-2-enoyloxyethoxy)cyclohexyl]prop-2-enoate has a molecular weight of 324.42 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-[4-(2-prop-2-enoyloxyethoxy)cyclohexyl]prop-2-enoate is sourced from PubChem (CID 140534504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).