4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate

C17H32O2 — CID 57276190

IUPAC4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CC(C)(C)CC(C)(C)CC(C)C
InChIInChI=1S/C17H32O2/c1-9-15(18)19-14(4)11-17(7,8)12-16(5,6)10-13(2)3/h9,13-14H,1,10-12H2,2-8H3
InChIKeyTZDPODKEBMZIDT-UHFFFAOYSA-N
MW268.44 g/mol
LogP4.98
Rot. Bonds8

About 4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate

4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate (PubChem CID 57276190) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate.

Molecular Properties

Compound Name4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate
PubChem CID57276190
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CC(C)(C)CC(C)(C)CC(C)C
InChIInChI=1S/C17H32O2/c1-9-15(18)19-14(4)11-17(7,8)12-16(5,6)10-13(2)3/h9,13-14H,1,10-12H2,2-8H3
InChIKeyTZDPODKEBMZIDT-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-amino-4-ethylhexan-2-yl) prop-2-enoate
CID 175405192
3,3,5-trimethylhexyl prop-2-enoate
CID 22633706
5-methylhexan-2-yl prop-2-enoate
CID 151222941
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
CID 172734708
CID 172734708
sodium 4-oxobutan-2-yl prop-2-enoate
CID 161109002
2-ethyl-4-prop-2-enoyloxy-2-(2-prop-2-enoyloxypropyl)pentanoate;rubidium(1+)
CID 141469617
1-[1-[2,2-dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl prop-2-enoate
CID 91751167
diethyl-methyl-(4,4,6,9,9-pentamethyl-11-prop-2-enoyloxydodec-6-en-2-yl)azanium
CID 91040046
magnesium bis(4-prop-2-enoyloxy-2-(2-prop-2-enoyloxypropyl)-2-propylpentanoate)
CID 141469581
4-methylpent-4-en-2-yl prop-2-enoate
CID 102248237
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901

Frequently Asked Questions

What is the IUPAC name of 4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate?
The IUPAC name of 4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate (CID 57276190) is 4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate.
What is the SMILES notation for 4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate?
The canonical SMILES for 4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate is C=CC(=O)OC(C)CC(C)(C)CC(C)(C)CC(C)C.
What is the InChIKey of 4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate?
The InChIKey is TZDPODKEBMZIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-9-15(18)19-14(4)11-17(7,8)12-16(5,6)10-13(2)3/h9,13-14H,1,10-12H2,2-8H3.
What are the key properties of 4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate?
4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate has a molecular weight of 268.44 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate is sourced from PubChem (CID 57276190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).