4-(3-ethylpentan-3-yl)dodecyl 2-methylprop-2-enoate

C23H44O2 — CID 151684910

IUPAC4-(3-ethylpentan-3-yl)dodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(CCCCCCCC)C(CC)(CC)CC
InChIInChI=1S/C23H44O2/c1-7-11-12-13-14-15-17-21(23(8-2,9-3)10-4)18-16-19-25-22(24)20(5)6/h21H,5,7-19H2,1-4,6H3
InChIKeyRBHZUJNTFLCKHF-UHFFFAOYSA-N
MW352.60 g/mol
LogP7.47
Rot. Bonds16

About 4-(3-ethylpentan-3-yl)dodecyl 2-methylprop-2-enoate

4-(3-ethylpentan-3-yl)dodecyl 2-methylprop-2-enoate (PubChem CID 151684910) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is 4-(3-ethylpentan-3-yl)dodecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-(3-ethylpentan-3-yl)dodecyl 2-methylprop-2-enoate
PubChem CID151684910
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Name4-(3-ethylpentan-3-yl)dodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(CCCCCCCC)C(CC)(CC)CC
InChIInChI=1S/C23H44O2/c1-7-11-12-13-14-15-17-21(23(8-2,9-3)10-4)18-16-19-25-22(24)20(5)6/h21H,5,7-19H2,1-4,6H3
InChIKeyRBHZUJNTFLCKHF-UHFFFAOYSA-N
XLogP7.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 57.47
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-(3-ethylpentan-3-yl)dodecyl 2-methylprop-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-tert-butyldodecyl 2-methylprop-2-enoate
CID 151688147
3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate
CID 141440085
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
methane;nonyl 2-methylprop-2-enoate
CID 174847930
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
8-propyltetradecyl 2-methylprop-2-enoate
CID 156690480
5-ethyloctadecyl 2-methylprop-2-enoate
CID 87137443
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpentan-3-yl)dodecyl 2-methylprop-2-enoate?
The IUPAC name of 4-(3-ethylpentan-3-yl)dodecyl 2-methylprop-2-enoate (CID 151684910) is 4-(3-ethylpentan-3-yl)dodecyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-(3-ethylpentan-3-yl)dodecyl 2-methylprop-2-enoate?
The canonical SMILES for 4-(3-ethylpentan-3-yl)dodecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(CCCCCCCC)C(CC)(CC)CC.
What is the InChIKey of 4-(3-ethylpentan-3-yl)dodecyl 2-methylprop-2-enoate?
The InChIKey is RBHZUJNTFLCKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O2/c1-7-11-12-13-14-15-17-21(23(8-2,9-3)10-4)18-16-19-25-22(24)20(5)6/h21H,5,7-19H2,1-4,6H3.
What are the key properties of 4-(3-ethylpentan-3-yl)dodecyl 2-methylprop-2-enoate?
4-(3-ethylpentan-3-yl)dodecyl 2-methylprop-2-enoate has a molecular weight of 352.60 g/mol, XLogP of 7.47, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpentan-3-yl)dodecyl 2-methylprop-2-enoate is sourced from PubChem (CID 151684910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).