1-oxopropan-2-yl 2-methylhex-2-enoate

C10H16O3 — CID 175307016

IUPAC1-oxopropan-2-yl 2-methylhex-2-enoate
SMILESCCCC=C(C)C(=O)OC(C)C=O
InChIInChI=1S/C10H16O3/c1-4-5-6-8(2)10(12)13-9(3)7-11/h6-7,9H,4-5H2,1-3H3
InChIKeyCBWPROFIZWQYAX-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.86
Rot. Bonds5

About 1-oxopropan-2-yl 2-methylhex-2-enoate

1-oxopropan-2-yl 2-methylhex-2-enoate (PubChem CID 175307016) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 1-oxopropan-2-yl 2-methylhex-2-enoate.

Molecular Properties

Compound Name1-oxopropan-2-yl 2-methylhex-2-enoate
PubChem CID175307016
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name1-oxopropan-2-yl 2-methylhex-2-enoate
SMILESCCCC=C(C)C(=O)OC(C)C=O
InChIInChI=1S/C10H16O3/c1-4-5-6-8(2)10(12)13-9(3)7-11/h6-7,9H,4-5H2,1-3H3
InChIKeyCBWPROFIZWQYAX-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[bis[1-[(E)-2-methylhex-2-enoyl]oxyethoxy]phosphoryloxy]ethyl (E)-2-methylhex-2-enoate
CID 139913304
methyl (E)-2-methylhex-2-enoate
CID 5364816
carbamoyl 2-methylhex-2-eneperoxoate
CID 173307552
bis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate
CID 139616676
bis(2-methylpropyl)silyl 2-methylhex-2-enoate
CID 175540666
N-chloro-2-methylhex-2-enamide
CID 140536869
[(2R)-1-oxopropan-2-yl] butanoate
CID 124506646
sulfo (E)-2-methylhex-2-enoate
CID 87119390
2-propan-2-yloxyhex-2-ene
CID 123193761
2-methylhex-2-enamide;hydrochloride
CID 141109029
1-(dimethylamino)ethyl 2-methylprop-2-enoate;2-methylhex-2-enamide
CID 174925425
CID 156828344
CID 156828344

Frequently Asked Questions

What is the IUPAC name of 1-oxopropan-2-yl 2-methylhex-2-enoate?
The IUPAC name of 1-oxopropan-2-yl 2-methylhex-2-enoate (CID 175307016) is 1-oxopropan-2-yl 2-methylhex-2-enoate.
What is the SMILES notation for 1-oxopropan-2-yl 2-methylhex-2-enoate?
The canonical SMILES for 1-oxopropan-2-yl 2-methylhex-2-enoate is CCCC=C(C)C(=O)OC(C)C=O.
What is the InChIKey of 1-oxopropan-2-yl 2-methylhex-2-enoate?
The InChIKey is CBWPROFIZWQYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-5-6-8(2)10(12)13-9(3)7-11/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 1-oxopropan-2-yl 2-methylhex-2-enoate?
1-oxopropan-2-yl 2-methylhex-2-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxopropan-2-yl 2-methylhex-2-enoate is sourced from PubChem (CID 175307016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).