pentyl 2,5,5-trimethyl-3-prop-2-enoyloxyhex-2-enoate

C17H28O4 — CID 175563919

IUPACpentyl 2,5,5-trimethyl-3-prop-2-enoyloxyhex-2-enoate
SMILESC=CC(=O)OC(CC(C)(C)C)=C(C)C(=O)OCCCCC
InChIInChI=1S/C17H28O4/c1-7-9-10-11-20-16(19)13(3)14(12-17(4,5)6)21-15(18)8-2/h8H,2,7,9-12H2,1,3-6H3
InChIKeyMPTMIYUNHWDSOM-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.16
Rot. Bonds8

About pentyl 2,5,5-trimethyl-3-prop-2-enoyloxyhex-2-enoate

pentyl 2,5,5-trimethyl-3-prop-2-enoyloxyhex-2-enoate (PubChem CID 175563919) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is pentyl 2,5,5-trimethyl-3-prop-2-enoyloxyhex-2-enoate.

Molecular Properties

Compound Namepentyl 2,5,5-trimethyl-3-prop-2-enoyloxyhex-2-enoate
PubChem CID175563919
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namepentyl 2,5,5-trimethyl-3-prop-2-enoyloxyhex-2-enoate
SMILESC=CC(=O)OC(CC(C)(C)C)=C(C)C(=O)OCCCCC
InChIInChI=1S/C17H28O4/c1-7-9-10-11-20-16(19)13(3)14(12-17(4,5)6)21-15(18)8-2/h8H,2,7,9-12H2,1,3-6H3
InChIKeyMPTMIYUNHWDSOM-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 2,5,5-trimethyl-3-prop-2-enoyloxyhex-2-enoate?
The IUPAC name of pentyl 2,5,5-trimethyl-3-prop-2-enoyloxyhex-2-enoate (CID 175563919) is pentyl 2,5,5-trimethyl-3-prop-2-enoyloxyhex-2-enoate.
What is the SMILES notation for pentyl 2,5,5-trimethyl-3-prop-2-enoyloxyhex-2-enoate?
The canonical SMILES for pentyl 2,5,5-trimethyl-3-prop-2-enoyloxyhex-2-enoate is C=CC(=O)OC(CC(C)(C)C)=C(C)C(=O)OCCCCC.
What is the InChIKey of pentyl 2,5,5-trimethyl-3-prop-2-enoyloxyhex-2-enoate?
The InChIKey is MPTMIYUNHWDSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-7-9-10-11-20-16(19)13(3)14(12-17(4,5)6)21-15(18)8-2/h8H,2,7,9-12H2,1,3-6H3.
What are the key properties of pentyl 2,5,5-trimethyl-3-prop-2-enoyloxyhex-2-enoate?
pentyl 2,5,5-trimethyl-3-prop-2-enoyloxyhex-2-enoate has a molecular weight of 296.41 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2,5,5-trimethyl-3-prop-2-enoyloxyhex-2-enoate is sourced from PubChem (CID 175563919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).