6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate;prop-2-enoic acid

C16H26O5 — CID 87114472

IUPAC6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate;prop-2-enoic acid
SMILESC=C(C(=O)OCCCCCC(C)C)C1CO1.C=CC(=O)O
InChIInChI=1S/C13H22O3.C3H4O2/c1-10(2)7-5-4-6-8-15-13(14)11(3)12-9-16-12;1-2-3(4)5/h10,12H,3-9H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyUCZPIGOYZRYPRY-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.96
Rot. Bonds9

About 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate;prop-2-enoic acid

6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate;prop-2-enoic acid (PubChem CID 87114472) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Name6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate;prop-2-enoic acid
PubChem CID87114472
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate;prop-2-enoic acid
SMILESC=C(C(=O)OCCCCCC(C)C)C1CO1.C=CC(=O)O
InChIInChI=1S/C13H22O3.C3H4O2/c1-10(2)7-5-4-6-8-15-13(14)11(3)12-9-16-12;1-2-3(4)5/h10,12H,3-9H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyUCZPIGOYZRYPRY-UHFFFAOYSA-N
XLogP2.96
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate;prop-2-enoic acid?
The IUPAC name of 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate;prop-2-enoic acid (CID 87114472) is 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate;prop-2-enoic acid?
The canonical SMILES for 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate;prop-2-enoic acid is C=C(C(=O)OCCCCCC(C)C)C1CO1.C=CC(=O)O.
What is the InChIKey of 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate;prop-2-enoic acid?
The InChIKey is UCZPIGOYZRYPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3.C3H4O2/c1-10(2)7-5-4-6-8-15-13(14)11(3)12-9-16-12;1-2-3(4)5/h10,12H,3-9H2,1-2H3;2H,1H2,(H,4,5).
What are the key properties of 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate;prop-2-enoic acid?
6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate;prop-2-enoic acid has a molecular weight of 298.38 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 87114472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).