ethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate

C18H26O3 — CID 90826355

IUPACethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate
SMILESCCOC(=O)C(=CCCCOCc1ccccc1)C(C)C
InChIInChI=1S/C18H26O3/c1-4-21-18(19)17(15(2)3)12-8-9-13-20-14-16-10-6-5-7-11-16/h5-7,10-12,15H,4,8-9,13-14H2,1-3H3
InChIKeyJLGBGXHQVUWUCZ-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.13
Rot. Bonds9

About ethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate

ethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate (PubChem CID 90826355) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is ethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate.

Molecular Properties

Compound Nameethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate
PubChem CID90826355
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Nameethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate
SMILESCCOC(=O)C(=CCCCOCc1ccccc1)C(C)C
InChIInChI=1S/C18H26O3/c1-4-21-18(19)17(15(2)3)12-8-9-13-20-14-16-10-6-5-7-11-16/h5-7,10-12,15H,4,8-9,13-14H2,1-3H3
InChIKeyJLGBGXHQVUWUCZ-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.13
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate?
The IUPAC name of ethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate (CID 90826355) is ethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate.
What is the SMILES notation for ethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate?
The canonical SMILES for ethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate is CCOC(=O)C(=CCCCOCc1ccccc1)C(C)C.
What is the InChIKey of ethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate?
The InChIKey is JLGBGXHQVUWUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-4-21-18(19)17(15(2)3)12-8-9-13-20-14-16-10-6-5-7-11-16/h5-7,10-12,15H,4,8-9,13-14H2,1-3H3.
What are the key properties of ethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate?
ethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate has a molecular weight of 290.40 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate is sourced from PubChem (CID 90826355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).