butyl prop-2-enoate;2-methylideneoct-6-enoic acid

C16H26O4 — CID 174885987

IUPACbutyl prop-2-enoate;2-methylideneoct-6-enoic acid
SMILESC=C(CCCC=CC)C(=O)O.C=CC(=O)OCCCC
InChIInChI=1S/C9H14O2.C7H12O2/c1-3-4-5-6-7-8(2)9(10)11;1-3-5-6-9-7(8)4-2/h3-4H,2,5-7H2,1H3,(H,10,11);4H,2-3,5-6H2,1H3
InChIKeyVFYFCSMFUQZAEF-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.89
Rot. Bonds9

About butyl prop-2-enoate;2-methylideneoct-6-enoic acid

butyl prop-2-enoate;2-methylideneoct-6-enoic acid (PubChem CID 174885987) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is butyl prop-2-enoate;2-methylideneoct-6-enoic acid.

Molecular Properties

Compound Namebutyl prop-2-enoate;2-methylideneoct-6-enoic acid
PubChem CID174885987
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namebutyl prop-2-enoate;2-methylideneoct-6-enoic acid
SMILESC=C(CCCC=CC)C(=O)O.C=CC(=O)OCCCC
InChIInChI=1S/C9H14O2.C7H12O2/c1-3-4-5-6-7-8(2)9(10)11;1-3-5-6-9-7(8)4-2/h3-4H,2,5-7H2,1H3,(H,10,11);4H,2-3,5-6H2,1H3
InChIKeyVFYFCSMFUQZAEF-UHFFFAOYSA-N
XLogP3.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid
CID 160957127
2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate
CID 88634530
butyl 2-methylidene-6-prop-2-enoyloxyhexanoate
CID 57068152
dodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid
CID 174949376
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid
CID 87530840
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
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
3-prop-2-enoyloxypropyl 2-methylidenehexanoate
CID 56974872
[(Z)-dodec-7-enyl] prop-2-enoate
CID 171776211
butyl prop-2-enoate;3,3-dimethyl-2-methylidenebutanoic acid
CID 158538861
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;2-methylideneoct-6-enoic acid?
The IUPAC name of butyl prop-2-enoate;2-methylideneoct-6-enoic acid (CID 174885987) is butyl prop-2-enoate;2-methylideneoct-6-enoic acid.
What is the SMILES notation for butyl prop-2-enoate;2-methylideneoct-6-enoic acid?
The canonical SMILES for butyl prop-2-enoate;2-methylideneoct-6-enoic acid is C=C(CCCC=CC)C(=O)O.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;2-methylideneoct-6-enoic acid?
The InChIKey is VFYFCSMFUQZAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2.C7H12O2/c1-3-4-5-6-7-8(2)9(10)11;1-3-5-6-9-7(8)4-2/h3-4H,2,5-7H2,1H3,(H,10,11);4H,2-3,5-6H2,1H3.
What are the key properties of butyl prop-2-enoate;2-methylideneoct-6-enoic acid?
butyl prop-2-enoate;2-methylideneoct-6-enoic acid has a molecular weight of 282.38 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;2-methylideneoct-6-enoic acid is sourced from PubChem (CID 174885987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).