6-methylheptyl prop-2-enoate;oxirane

C13H24O3 — CID 159134071

IUPAC6-methylheptyl prop-2-enoate;oxirane
SMILESC1CO1.C=CC(=O)OCCCCCC(C)C
InChIInChI=1S/C11H20O2.C2H4O/c1-4-11(12)13-9-7-5-6-8-10(2)3;1-2-3-1/h4,10H,1,5-9H2,2-3H3;1-2H2
InChIKeyKHGIGNMRXAKCPN-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.95
Rot. Bonds7

About 6-methylheptyl prop-2-enoate;oxirane

6-methylheptyl prop-2-enoate;oxirane (PubChem CID 159134071) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 6-methylheptyl prop-2-enoate;oxirane.

Molecular Properties

Compound Name6-methylheptyl prop-2-enoate;oxirane
PubChem CID159134071
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name6-methylheptyl prop-2-enoate;oxirane
SMILESC1CO1.C=CC(=O)OCCCCCC(C)C
InChIInChI=1S/C11H20O2.C2H4O/c1-4-11(12)13-9-7-5-6-8-10(2)3;1-2-3-1/h4,10H,1,5-9H2,2-3H3;1-2H2
InChIKeyKHGIGNMRXAKCPN-UHFFFAOYSA-N
XLogP2.95
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

6-methylheptyl prop-2-enoate;prop-2-enamide
CID 6452299
(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
CID 174829872
isocyanic acid;6-methylheptyl prop-2-enoate
CID 175511930
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
dodecanoic acid;6-methylheptyl prop-2-enoate
CID 174662235
6-methylheptyl prop-2-enoate;tetradecanoic acid
CID 174386474
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
(6-methyl-5-propan-2-ylheptyl) prop-2-enoate
CID 162450476
4-[dimethyl(2-methylpropyl)silyl]butyl prop-2-enoate
CID 150833638

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl prop-2-enoate;oxirane?
The IUPAC name of 6-methylheptyl prop-2-enoate;oxirane (CID 159134071) is 6-methylheptyl prop-2-enoate;oxirane.
What is the SMILES notation for 6-methylheptyl prop-2-enoate;oxirane?
The canonical SMILES for 6-methylheptyl prop-2-enoate;oxirane is C1CO1.C=CC(=O)OCCCCCC(C)C.
What is the InChIKey of 6-methylheptyl prop-2-enoate;oxirane?
The InChIKey is KHGIGNMRXAKCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C2H4O/c1-4-11(12)13-9-7-5-6-8-10(2)3;1-2-3-1/h4,10H,1,5-9H2,2-3H3;1-2H2.
What are the key properties of 6-methylheptyl prop-2-enoate;oxirane?
6-methylheptyl prop-2-enoate;oxirane has a molecular weight of 228.33 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl prop-2-enoate;oxirane is sourced from PubChem (CID 159134071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).