pentan-2-yl pent-2-enoate

C10H18O2 — CID 86013956

IUPACpentan-2-yl pent-2-enoate
SMILESCCC=CC(=O)OC(C)CCC
InChIInChI=1S/C10H18O2/c1-4-6-8-10(11)12-9(3)7-5-2/h6,8-9H,4-5,7H2,1-3H3
InChIKeyFONRQMHFOKEKFF-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.68
Rot. Bonds5

About pentan-2-yl pent-2-enoate

pentan-2-yl pent-2-enoate (PubChem CID 86013956) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is pentan-2-yl pent-2-enoate.

Molecular Properties

Compound Namepentan-2-yl pent-2-enoate
PubChem CID86013956
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namepentan-2-yl pent-2-enoate
SMILESCCC=CC(=O)OC(C)CCC
InChIInChI=1S/C10H18O2/c1-4-6-8-10(11)12-9(3)7-5-2/h6,8-9H,4-5,7H2,1-3H3
InChIKeyFONRQMHFOKEKFF-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-pent-2-enoyloxy-2-propylpentanoic acid
CID 173459774
pentan-2-yl 5,6-dihydroxyhex-2-enoate
CID 175300453
[(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate
CID 98475365
1-O-decyl 4-O-pentan-2-yl (E)-but-2-enedioate
CID 91709988
hexan-2-yl 3-hydroxyprop-2-enoate
CID 173374919
sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride
CID 174987256
pentan-2-yl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
CID 91691726
azane;pentan-2-yl acetate
CID 174372937
1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
CID 91713024
[(2R)-pentan-2-yl] (2S)-2-aminopropanoate
CID 118034271
1-hydroxyethyl hex-2-enoate
CID 175435147
octan-2-yl 3-cyanoprop-2-enoate
CID 53417148

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl pent-2-enoate?
The IUPAC name of pentan-2-yl pent-2-enoate (CID 86013956) is pentan-2-yl pent-2-enoate.
What is the SMILES notation for pentan-2-yl pent-2-enoate?
The canonical SMILES for pentan-2-yl pent-2-enoate is CCC=CC(=O)OC(C)CCC.
What is the InChIKey of pentan-2-yl pent-2-enoate?
The InChIKey is FONRQMHFOKEKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-8-10(11)12-9(3)7-5-2/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of pentan-2-yl pent-2-enoate?
pentan-2-yl pent-2-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl pent-2-enoate is sourced from PubChem (CID 86013956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).