heptan-2-one;pent-4-enoic acid

C12H22O3 — CID 175716466

IUPACheptan-2-one;pent-4-enoic acid
SMILESC=CCCC(=O)O.CCCCCC(C)=O
InChIInChI=1S/C7H14O.C5H8O2/c1-3-4-5-6-7(2)8;1-2-3-4-5(6)7/h3-6H2,1-2H3;2H,1,3-4H2,(H,6,7)
InChIKeyNMENCMABEMYIGY-UHFFFAOYSA-N
MW214.30 g/mol
LogP3.19
Rot. Bonds7

About heptan-2-one;pent-4-enoic acid

heptan-2-one;pent-4-enoic acid (PubChem CID 175716466) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is heptan-2-one;pent-4-enoic acid.

Molecular Properties

Compound Nameheptan-2-one;pent-4-enoic acid
PubChem CID175716466
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameheptan-2-one;pent-4-enoic acid
SMILESC=CCCC(=O)O.CCCCCC(C)=O
InChIInChI=1S/C7H14O.C5H8O2/c1-3-4-5-6-7(2)8;1-2-3-4-5(6)7/h3-6H2,1-2H3;2H,1,3-4H2,(H,6,7)
InChIKeyNMENCMABEMYIGY-UHFFFAOYSA-N
XLogP3.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptan-2-one;pent-1-ene
CID 21192006
dec-1-ene;dec-9-enoic acid
CID 87497067
heptan-2-one;propanoic acid
CID 159366573
azane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid
CID 173307096
carbon dioxide;dodecanoic acid;undec-1-ene
CID 169429904
formaldehyde;octan-2-one
CID 22056500
heptanal;undec-10-enoic acid
CID 118865645
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
decan-2-one
CID 12741
nonatriacontan-2-one
CID 141365496
tricosan-2-one
CID 529806

Frequently Asked Questions

What is the IUPAC name of heptan-2-one;pent-4-enoic acid?
The IUPAC name of heptan-2-one;pent-4-enoic acid (CID 175716466) is heptan-2-one;pent-4-enoic acid.
What is the SMILES notation for heptan-2-one;pent-4-enoic acid?
The canonical SMILES for heptan-2-one;pent-4-enoic acid is C=CCCC(=O)O.CCCCCC(C)=O.
What is the InChIKey of heptan-2-one;pent-4-enoic acid?
The InChIKey is NMENCMABEMYIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C5H8O2/c1-3-4-5-6-7(2)8;1-2-3-4-5(6)7/h3-6H2,1-2H3;2H,1,3-4H2,(H,6,7).
What are the key properties of heptan-2-one;pent-4-enoic acid?
heptan-2-one;pent-4-enoic acid has a molecular weight of 214.30 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-one;pent-4-enoic acid is sourced from PubChem (CID 175716466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).