(4,5-diethyl-4,5,6-trimethylheptyl) prop-2-enoate

C17H32O2 — CID 135279578

IUPAC(4,5-diethyl-4,5,6-trimethylheptyl) prop-2-enoate
SMILESC=CC(=O)OCCCC(C)(CC)C(C)(CC)C(C)C
InChIInChI=1S/C17H32O2/c1-8-15(18)19-13-11-12-16(6,9-2)17(7,10-3)14(4)5/h8,14H,1,9-13H2,2-7H3
InChIKeyDOCUGSZXJQAIEQ-UHFFFAOYSA-N
MW268.44 g/mol
LogP4.98
Rot. Bonds9

About (4,5-diethyl-4,5,6-trimethylheptyl) prop-2-enoate

(4,5-diethyl-4,5,6-trimethylheptyl) prop-2-enoate (PubChem CID 135279578) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is (4,5-diethyl-4,5,6-trimethylheptyl) prop-2-enoate.

Molecular Properties

Compound Name(4,5-diethyl-4,5,6-trimethylheptyl) prop-2-enoate
PubChem CID135279578
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name(4,5-diethyl-4,5,6-trimethylheptyl) prop-2-enoate
SMILESC=CC(=O)OCCCC(C)(CC)C(C)(CC)C(C)C
InChIInChI=1S/C17H32O2/c1-8-15(18)19-13-11-12-16(6,9-2)17(7,10-3)14(4)5/h8,14H,1,9-13H2,2-7H3
InChIKeyDOCUGSZXJQAIEQ-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4,5-diethyl-4,5,6-trimethylheptyl) prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate
CID 18739244
3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 23396729
(3-hydroxy-3-methylpentyl) prop-2-enoate
CID 54291142
4-methylhexyl prop-2-enoate
CID 58980362
tert-butyl prop-2-enoate;octadecyl prop-2-enoate
CID 175813699
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
4-[1-(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
CID 164930004
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
tert-butyl 4-prop-2-enoyloxybutanoate
CID 150138200
3,3,5-trimethylhexyl prop-2-enoate
CID 22633706

Frequently Asked Questions

What is the IUPAC name of (4,5-diethyl-4,5,6-trimethylheptyl) prop-2-enoate?
The IUPAC name of (4,5-diethyl-4,5,6-trimethylheptyl) prop-2-enoate (CID 135279578) is (4,5-diethyl-4,5,6-trimethylheptyl) prop-2-enoate.
What is the SMILES notation for (4,5-diethyl-4,5,6-trimethylheptyl) prop-2-enoate?
The canonical SMILES for (4,5-diethyl-4,5,6-trimethylheptyl) prop-2-enoate is C=CC(=O)OCCCC(C)(CC)C(C)(CC)C(C)C.
What is the InChIKey of (4,5-diethyl-4,5,6-trimethylheptyl) prop-2-enoate?
The InChIKey is DOCUGSZXJQAIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-8-15(18)19-13-11-12-16(6,9-2)17(7,10-3)14(4)5/h8,14H,1,9-13H2,2-7H3.
What are the key properties of (4,5-diethyl-4,5,6-trimethylheptyl) prop-2-enoate?
(4,5-diethyl-4,5,6-trimethylheptyl) prop-2-enoate has a molecular weight of 268.44 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diethyl-4,5,6-trimethylheptyl) prop-2-enoate is sourced from PubChem (CID 135279578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).