carbonic acid;hex-4-enyl 2-methylprop-2-enoate

C11H18O5 — CID 160704388

IUPACcarbonic acid;hex-4-enyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC=CC.O=C(O)O
InChIInChI=1S/C10H16O2.CH2O3/c1-4-5-6-7-8-12-10(11)9(2)3;2-1(3)4/h4-5H,2,6-8H2,1,3H3;(H2,2,3,4)
InChIKeyRRANCMQCCZHQBT-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.68
Rot. Bonds5

About carbonic acid;hex-4-enyl 2-methylprop-2-enoate

carbonic acid;hex-4-enyl 2-methylprop-2-enoate (PubChem CID 160704388) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is carbonic acid;hex-4-enyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namecarbonic acid;hex-4-enyl 2-methylprop-2-enoate
PubChem CID160704388
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namecarbonic acid;hex-4-enyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC=CC.O=C(O)O
InChIInChI=1S/C10H16O2.CH2O3/c1-4-5-6-7-8-12-10(11)9(2)3;2-1(3)4/h4-5H,2,6-8H2,1,3H3;(H2,2,3,4)
InChIKeyRRANCMQCCZHQBT-UHFFFAOYSA-N
XLogP2.68
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;hex-4-enyl 2-methylprop-2-enoate?
The IUPAC name of carbonic acid;hex-4-enyl 2-methylprop-2-enoate (CID 160704388) is carbonic acid;hex-4-enyl 2-methylprop-2-enoate.
What is the SMILES notation for carbonic acid;hex-4-enyl 2-methylprop-2-enoate?
The canonical SMILES for carbonic acid;hex-4-enyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC=CC.O=C(O)O.
What is the InChIKey of carbonic acid;hex-4-enyl 2-methylprop-2-enoate?
The InChIKey is RRANCMQCCZHQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.CH2O3/c1-4-5-6-7-8-12-10(11)9(2)3;2-1(3)4/h4-5H,2,6-8H2,1,3H3;(H2,2,3,4).
What are the key properties of carbonic acid;hex-4-enyl 2-methylprop-2-enoate?
carbonic acid;hex-4-enyl 2-methylprop-2-enoate has a molecular weight of 230.26 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;hex-4-enyl 2-methylprop-2-enoate is sourced from PubChem (CID 160704388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).