acetyl pentanoate;prop-2-enoic acid

C10H16O5 — CID 118526931

IUPACacetyl pentanoate;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCC(=O)OC(C)=O
InChIInChI=1S/C7H12O3.C3H4O2/c1-3-4-5-7(9)10-6(2)8;1-2-3(4)5/h3-5H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyYZHPKIRKIOLTDV-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.52
Rot. Bonds4

About acetyl pentanoate;prop-2-enoic acid

acetyl pentanoate;prop-2-enoic acid (PubChem CID 118526931) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is acetyl pentanoate;prop-2-enoic acid.

Molecular Properties

Compound Nameacetyl pentanoate;prop-2-enoic acid
PubChem CID118526931
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nameacetyl pentanoate;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCC(=O)OC(C)=O
InChIInChI=1S/C7H12O3.C3H4O2/c1-3-4-5-7(9)10-6(2)8;1-2-3(4)5/h3-5H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyYZHPKIRKIOLTDV-UHFFFAOYSA-N
XLogP1.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetyl dodecanoate;azane
CID 174531393
acetic acid;acetyl hex-5-enoate
CID 174849963
dipotassium;acetyl octadecanoate;hydride
CID 174377662
acetic acid;acetyl (Z)-octadec-9-enoate
CID 175114309
sodium;acetyl octanoate;cobalt;hydride
CID 174292734
acetyl (Z)-octadec-9-enoate
CID 11174744
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
dipentanoyl hexanedioate
CID 174373362
prop-2-enoyl tetradecanoate
CID 157201572
CID 173079195
CID 173079195
acetic acid;octadecanoyl octadecanoate
CID 174501345

Frequently Asked Questions

What is the IUPAC name of acetyl pentanoate;prop-2-enoic acid?
The IUPAC name of acetyl pentanoate;prop-2-enoic acid (CID 118526931) is acetyl pentanoate;prop-2-enoic acid.
What is the SMILES notation for acetyl pentanoate;prop-2-enoic acid?
The canonical SMILES for acetyl pentanoate;prop-2-enoic acid is C=CC(=O)O.CCCCC(=O)OC(C)=O.
What is the InChIKey of acetyl pentanoate;prop-2-enoic acid?
The InChIKey is YZHPKIRKIOLTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.C3H4O2/c1-3-4-5-7(9)10-6(2)8;1-2-3(4)5/h3-5H2,1-2H3;2H,1H2,(H,4,5).
What are the key properties of acetyl pentanoate;prop-2-enoic acid?
acetyl pentanoate;prop-2-enoic acid has a molecular weight of 216.23 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl pentanoate;prop-2-enoic acid is sourced from PubChem (CID 118526931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).