(9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate

C37H64O4 — CID 159816590

IUPAC(9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate
SMILESCCOC(=O)C1CCCCCC/C=C\CCCCCCCC1=O.O=C1CCCCCCC/C=C\CCCCCCC1
InChIInChI=1S/C20H34O3.C17H30O/c1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(18)21;18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h3-4,18H,2,5-17H2,1H3;1-2H,3-16H2/b4-3-;2-1-
InChIKeyNLRQIKNJCQYHJX-WQMAPKSTSA-N
MW572.92 g/mol
LogP10.96
Rot. Bonds2

About (9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate

(9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate (PubChem CID 159816590) has the molecular formula C37H64O4 and a molecular weight of 572.92 g/mol. Its IUPAC name is (9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate.

Molecular Properties

Compound Name(9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate
PubChem CID159816590
Molecular FormulaC37H64O4
Molecular Weight572.92 g/mol
Exact Mass572.48
IUPAC Name(9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate
SMILESCCOC(=O)C1CCCCCC/C=C\CCCCCCCC1=O.O=C1CCCCCCC/C=C\CCCCCCC1
InChIInChI=1S/C20H34O3.C17H30O/c1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(18)21;18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h3-4,18H,2,5-17H2,1H3;1-2H,3-16H2/b4-3-;2-1-
InChIKeyNLRQIKNJCQYHJX-WQMAPKSTSA-N
XLogP10.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.92
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate?
The IUPAC name of (9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate (CID 159816590) is (9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate.
What is the SMILES notation for (9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate?
The canonical SMILES for (9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate is CCOC(=O)C1CCCCCC/C=C\CCCCCCCC1=O.O=C1CCCCCCC/C=C\CCCCCCC1.
What is the InChIKey of (9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate?
The InChIKey is NLRQIKNJCQYHJX-WQMAPKSTSA-N. The full InChI is InChI=1S/C20H34O3.C17H30O/c1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(18)21;18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h3-4,18H,2,5-17H2,1H3;1-2H,3-16H2/b4-3-;2-1-.
What are the key properties of (9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate?
(9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate has a molecular weight of 572.92 g/mol, XLogP of 10.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate is sourced from PubChem (CID 159816590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).