butyl prop-2-enoate;3,3-dimethyl-2-methylidenebutanoic acid

C14H24O4 — CID 158538861

IUPACbutyl prop-2-enoate;3,3-dimethyl-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(C)(C)C.C=CC(=O)OCCCC
InChIInChI=1S/2C7H12O2/c1-5(6(8)9)7(2,3)4;1-3-5-6-9-7(8)4-2/h1H2,2-4H3,(H,8,9);4H,2-3,5-6H2,1H3
InChIKeyHOGUWUBTCNYOGM-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.19
Rot. Bonds5

About butyl prop-2-enoate;3,3-dimethyl-2-methylidenebutanoic acid

butyl prop-2-enoate;3,3-dimethyl-2-methylidenebutanoic acid (PubChem CID 158538861) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is butyl prop-2-enoate;3,3-dimethyl-2-methylidenebutanoic acid.

Molecular Properties

Compound Namebutyl prop-2-enoate;3,3-dimethyl-2-methylidenebutanoic acid
PubChem CID158538861
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namebutyl prop-2-enoate;3,3-dimethyl-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(C)(C)C.C=CC(=O)OCCCC
InChIInChI=1S/2C7H12O2/c1-5(6(8)9)7(2,3)4;1-3-5-6-9-7(8)4-2/h1H2,2-4H3,(H,8,9);4H,2-3,5-6H2,1H3
InChIKeyHOGUWUBTCNYOGM-UHFFFAOYSA-N
XLogP3.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid
CID 87530840
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid
CID 160957127
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 159949412
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
butan-2-one;butyl prop-2-enoate
CID 88737685
butyl prop-2-enoate;ethenyl acetate;2-methylprop-2-enoic acid
CID 159202277
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;3,3-dimethyl-2-methylidenebutanoic acid?
The IUPAC name of butyl prop-2-enoate;3,3-dimethyl-2-methylidenebutanoic acid (CID 158538861) is butyl prop-2-enoate;3,3-dimethyl-2-methylidenebutanoic acid.
What is the SMILES notation for butyl prop-2-enoate;3,3-dimethyl-2-methylidenebutanoic acid?
The canonical SMILES for butyl prop-2-enoate;3,3-dimethyl-2-methylidenebutanoic acid is C=C(C(=O)O)C(C)(C)C.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;3,3-dimethyl-2-methylidenebutanoic acid?
The InChIKey is HOGUWUBTCNYOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12O2/c1-5(6(8)9)7(2,3)4;1-3-5-6-9-7(8)4-2/h1H2,2-4H3,(H,8,9);4H,2-3,5-6H2,1H3.
What are the key properties of butyl prop-2-enoate;3,3-dimethyl-2-methylidenebutanoic acid?
butyl prop-2-enoate;3,3-dimethyl-2-methylidenebutanoic acid has a molecular weight of 256.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;3,3-dimethyl-2-methylidenebutanoic acid is sourced from PubChem (CID 158538861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).