butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid

C17H28O6 — CID 160957127

IUPACbutyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid
SMILESC=C(CCCC)C(=O)O.C=CC(=O)O.C=CC(=O)OCCCC
InChIInChI=1S/2C7H12O2.C3H4O2/c1-3-4-5-6(2)7(8)9;1-3-5-6-9-7(8)4-2;1-2-3(4)5/h2-5H2,1H3,(H,8,9);4H,2-3,5-6H2,1H3;2H,1H2,(H,4,5)
InChIKeySWNPBHANNURCAY-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.59
Rot. Bonds9

About butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid

butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid (PubChem CID 160957127) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid.

Molecular Properties

Compound Namebutyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid
PubChem CID160957127
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Namebutyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid
SMILESC=C(CCCC)C(=O)O.C=CC(=O)O.C=CC(=O)OCCCC
InChIInChI=1S/2C7H12O2.C3H4O2/c1-3-4-5-6(2)7(8)9;1-3-5-6-9-7(8)4-2;1-2-3(4)5/h2-5H2,1H3,(H,8,9);4H,2-3,5-6H2,1H3;2H,1H2,(H,4,5)
InChIKeySWNPBHANNURCAY-UHFFFAOYSA-N
XLogP3.59
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.59
H-Bond Donors ≤ 52
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'}

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Related Compounds

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CID 88634530
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butyl 2-methylidene-6-prop-2-enoyloxyhexanoate
CID 57068152
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CID 87530840
2-prop-2-enoyloxyethyl 2-methylidenehexanoate
CID 56994433
ethene;2-methylidenehexanoic acid;methyl prop-2-enoate
CID 173217851
butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 159949412
butyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid
CID 87658267
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CID 161441199

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid?
The IUPAC name of butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid (CID 160957127) is butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid.
What is the SMILES notation for butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid?
The canonical SMILES for butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid is C=C(CCCC)C(=O)O.C=CC(=O)O.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid?
The InChIKey is SWNPBHANNURCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12O2.C3H4O2/c1-3-4-5-6(2)7(8)9;1-3-5-6-9-7(8)4-2;1-2-3(4)5/h2-5H2,1H3,(H,8,9);4H,2-3,5-6H2,1H3;2H,1H2,(H,4,5).
What are the key properties of butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid?
butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid has a molecular weight of 328.41 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid is sourced from PubChem (CID 160957127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).