methyl 3,3-dimethyl-2-methylidenebutanoate;pentyl 2-methylprop-2-enoate

C17H30O4 — CID 174795864

IUPACmethyl 3,3-dimethyl-2-methylidenebutanoate;pentyl 2-methylprop-2-enoate
SMILESC=C(C(=O)OC)C(C)(C)C.C=C(C)C(=O)OCCCCC
InChIInChI=1S/C9H16O2.C8H14O2/c1-4-5-6-7-11-9(10)8(2)3;1-6(7(9)10-5)8(2,3)4/h2,4-7H2,1,3H3;1H2,2-5H3
InChIKeyYLKMEDJTROPXFQ-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.06
Rot. Bonds6

About methyl 3,3-dimethyl-2-methylidenebutanoate;pentyl 2-methylprop-2-enoate

methyl 3,3-dimethyl-2-methylidenebutanoate;pentyl 2-methylprop-2-enoate (PubChem CID 174795864) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is methyl 3,3-dimethyl-2-methylidenebutanoate;pentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-2-methylidenebutanoate;pentyl 2-methylprop-2-enoate
PubChem CID174795864
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namemethyl 3,3-dimethyl-2-methylidenebutanoate;pentyl 2-methylprop-2-enoate
SMILESC=C(C(=O)OC)C(C)(C)C.C=C(C)C(=O)OCCCCC
InChIInChI=1S/C9H16O2.C8H14O2/c1-4-5-6-7-11-9(10)8(2)3;1-6(7(9)10-5)8(2,3)4/h2,4-7H2,1,3H3;1H2,2-5H3
InChIKeyYLKMEDJTROPXFQ-UHFFFAOYSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3,3-dimethyl-2-methylidenebutanoate;pentyl 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

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;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
butyl 2-methylprop-2-enoate;1-methoxydodecane
CID 90869404
butyl 2-methylprop-2-enoate;methyl 2-hydroxyprop-2-enoate
CID 174887030
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-2-methylidenebutanoate;pentyl 2-methylprop-2-enoate?
The IUPAC name of methyl 3,3-dimethyl-2-methylidenebutanoate;pentyl 2-methylprop-2-enoate (CID 174795864) is methyl 3,3-dimethyl-2-methylidenebutanoate;pentyl 2-methylprop-2-enoate.
What is the SMILES notation for methyl 3,3-dimethyl-2-methylidenebutanoate;pentyl 2-methylprop-2-enoate?
The canonical SMILES for methyl 3,3-dimethyl-2-methylidenebutanoate;pentyl 2-methylprop-2-enoate is C=C(C(=O)OC)C(C)(C)C.C=C(C)C(=O)OCCCCC.
What is the InChIKey of methyl 3,3-dimethyl-2-methylidenebutanoate;pentyl 2-methylprop-2-enoate?
The InChIKey is YLKMEDJTROPXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C8H14O2/c1-4-5-6-7-11-9(10)8(2)3;1-6(7(9)10-5)8(2,3)4/h2,4-7H2,1,3H3;1H2,2-5H3.
What are the key properties of methyl 3,3-dimethyl-2-methylidenebutanoate;pentyl 2-methylprop-2-enoate?
methyl 3,3-dimethyl-2-methylidenebutanoate;pentyl 2-methylprop-2-enoate has a molecular weight of 298.42 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-2-methylidenebutanoate;pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 174795864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).