4-hydroxy-2-methylidenebutanoic acid;6-methylheptyl prop-2-enoate

C16H28O5 — CID 157332553

IUPAC4-hydroxy-2-methylidenebutanoic acid;6-methylheptyl prop-2-enoate
SMILESC=C(CCO)C(=O)O.C=CC(=O)OCCCCCC(C)C
InChIInChI=1S/C11H20O2.C5H8O3/c1-4-11(12)13-9-7-5-6-8-10(2)3;1-4(2-3-6)5(7)8/h4,10H,1,5-9H2,2-3H3;6H,1-3H2,(H,7,8)
InChIKeyBFLOFRGOHNLLLS-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.94
Rot. Bonds10

About 4-hydroxy-2-methylidenebutanoic acid;6-methylheptyl prop-2-enoate

4-hydroxy-2-methylidenebutanoic acid;6-methylheptyl prop-2-enoate (PubChem CID 157332553) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-hydroxy-2-methylidenebutanoic acid;6-methylheptyl prop-2-enoate.

Molecular Properties

Compound Name4-hydroxy-2-methylidenebutanoic acid;6-methylheptyl prop-2-enoate
PubChem CID157332553
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name4-hydroxy-2-methylidenebutanoic acid;6-methylheptyl prop-2-enoate
SMILESC=C(CCO)C(=O)O.C=CC(=O)OCCCCCC(C)C
InChIInChI=1S/C11H20O2.C5H8O3/c1-4-11(12)13-9-7-5-6-8-10(2)3;1-4(2-3-6)5(7)8/h4,10H,1,5-9H2,2-3H3;6H,1-3H2,(H,7,8)
InChIKeyBFLOFRGOHNLLLS-UHFFFAOYSA-N
XLogP2.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methylidenebutanoic acid;6-methylheptyl prop-2-enoate?
The IUPAC name of 4-hydroxy-2-methylidenebutanoic acid;6-methylheptyl prop-2-enoate (CID 157332553) is 4-hydroxy-2-methylidenebutanoic acid;6-methylheptyl prop-2-enoate.
What is the SMILES notation for 4-hydroxy-2-methylidenebutanoic acid;6-methylheptyl prop-2-enoate?
The canonical SMILES for 4-hydroxy-2-methylidenebutanoic acid;6-methylheptyl prop-2-enoate is C=C(CCO)C(=O)O.C=CC(=O)OCCCCCC(C)C.
What is the InChIKey of 4-hydroxy-2-methylidenebutanoic acid;6-methylheptyl prop-2-enoate?
The InChIKey is BFLOFRGOHNLLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C5H8O3/c1-4-11(12)13-9-7-5-6-8-10(2)3;1-4(2-3-6)5(7)8/h4,10H,1,5-9H2,2-3H3;6H,1-3H2,(H,7,8).
What are the key properties of 4-hydroxy-2-methylidenebutanoic acid;6-methylheptyl prop-2-enoate?
4-hydroxy-2-methylidenebutanoic acid;6-methylheptyl prop-2-enoate has a molecular weight of 300.40 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methylidenebutanoic acid;6-methylheptyl prop-2-enoate is sourced from PubChem (CID 157332553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).