5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene

C11H18O4 — CID 175088324

IUPAC5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene
SMILESC=CC(=C)C.COC(=O)CCCC(=O)O
InChIInChI=1S/C6H10O4.C5H8/c1-10-6(9)4-2-3-5(7)8;1-4-5(2)3/h2-4H2,1H3,(H,7,8);4H,1-2H2,3H3
InChIKeyNTJBHVLDTQSIQQ-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.16
Rot. Bonds5

About 5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene

5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene (PubChem CID 175088324) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene.

Molecular Properties

Compound Name5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene
PubChem CID175088324
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene
SMILESC=CC(=C)C.COC(=O)CCCC(=O)O
InChIInChI=1S/C6H10O4.C5H8/c1-10-6(9)4-2-3-5(7)8;1-4-5(2)3/h2-4H2,1H3,(H,7,8);4H,1-2H2,3H3
InChIKeyNTJBHVLDTQSIQQ-UHFFFAOYSA-N
XLogP2.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-methylbuta-1,3-diene;octanoic acid
CID 87329143
4-[(4-methoxy-4-oxobutyl)amino]butanoic acid
CID 139888388
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CID 175168861
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CID 156891963
methyl 6-methylhept-6-enoate
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dodecanoic acid;methyl hexadecanoate
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decanoic acid;methyl hexanoate
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(5Z,8Z,11Z,14Z)-19-methoxy-19-oxononadeca-5,8,11,14-tetraenoic acid
CID 172653541

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene?
The IUPAC name of 5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene (CID 175088324) is 5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene.
What is the SMILES notation for 5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene?
The canonical SMILES for 5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene is C=CC(=C)C.COC(=O)CCCC(=O)O.
What is the InChIKey of 5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene?
The InChIKey is NTJBHVLDTQSIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C5H8/c1-10-6(9)4-2-3-5(7)8;1-4-5(2)3/h2-4H2,1H3,(H,7,8);4H,1-2H2,3H3.
What are the key properties of 5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene?
5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene has a molecular weight of 214.26 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene is sourced from PubChem (CID 175088324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).