4-(1,1-dimethoxyethyl)dodecyl prop-2-enoate

C19H36O4 — CID 150677518

IUPAC4-(1,1-dimethoxyethyl)dodecyl prop-2-enoate
SMILESC=CC(=O)OCCCC(CCCCCCCC)C(C)(OC)OC
InChIInChI=1S/C19H36O4/c1-6-8-9-10-11-12-14-17(19(3,21-4)22-5)15-13-16-23-18(20)7-2/h7,17H,2,6,8-16H2,1,3-5H3
InChIKeyJHEUCEDASNUJFJ-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.87
Rot. Bonds15

About 4-(1,1-dimethoxyethyl)dodecyl prop-2-enoate

4-(1,1-dimethoxyethyl)dodecyl prop-2-enoate (PubChem CID 150677518) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 4-(1,1-dimethoxyethyl)dodecyl prop-2-enoate.

Molecular Properties

Compound Name4-(1,1-dimethoxyethyl)dodecyl prop-2-enoate
PubChem CID150677518
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name4-(1,1-dimethoxyethyl)dodecyl prop-2-enoate
SMILESC=CC(=O)OCCCC(CCCCCCCC)C(C)(OC)OC
InChIInChI=1S/C19H36O4/c1-6-8-9-10-11-12-14-17(19(3,21-4)22-5)15-13-16-23-18(20)7-2/h7,17H,2,6,8-16H2,1,3-5H3
InChIKeyJHEUCEDASNUJFJ-UHFFFAOYSA-N
XLogP4.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-dimethoxyethyl)decyl prop-2-enoate
CID 150928265
3-(2-bromopropan-2-yl)nonyl prop-2-enoate
CID 141132914
3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate
CID 159209362
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
6-methyltetradecyl prop-2-enoate
CID 87169125
7-methyltridecyl prop-2-enoate
CID 139834261

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dimethoxyethyl)dodecyl prop-2-enoate?
The IUPAC name of 4-(1,1-dimethoxyethyl)dodecyl prop-2-enoate (CID 150677518) is 4-(1,1-dimethoxyethyl)dodecyl prop-2-enoate.
What is the SMILES notation for 4-(1,1-dimethoxyethyl)dodecyl prop-2-enoate?
The canonical SMILES for 4-(1,1-dimethoxyethyl)dodecyl prop-2-enoate is C=CC(=O)OCCCC(CCCCCCCC)C(C)(OC)OC.
What is the InChIKey of 4-(1,1-dimethoxyethyl)dodecyl prop-2-enoate?
The InChIKey is JHEUCEDASNUJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-6-8-9-10-11-12-14-17(19(3,21-4)22-5)15-13-16-23-18(20)7-2/h7,17H,2,6,8-16H2,1,3-5H3.
What are the key properties of 4-(1,1-dimethoxyethyl)dodecyl prop-2-enoate?
4-(1,1-dimethoxyethyl)dodecyl prop-2-enoate has a molecular weight of 328.49 g/mol, XLogP of 4.87, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dimethoxyethyl)dodecyl prop-2-enoate is sourced from PubChem (CID 150677518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).